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This work presents a simple scheme for finding new crystalline compounds by adapting structure types from neighbor atoms compounds. The approach is demonstrated for the selenide and sulfide families of binary compounds. It predicts ten new compounds that are not currently included in the inorganic crystal structure database (ICSD). The compounds primarily originated from a small search domain that includes near neighbors. Comparison with extended searches that include structures from binary systems of more remote atoms in the periodic table demonstrate the relative efficiency of near neighbor screening. This points at the possibility of using similar directed searches as a heuristic rule for efficiently finding new stable compounds in additional compound families.
We define bipartite and monopartite relational networks of chemical elements and compounds using two different datasets of inorganic chemical and material compounds, as well as study their topology. We discover that the connectivity between elements and compounds is distributed exponentially for materials, and with a fat tail for chemicals. Compounds networks show similar distribution of degrees, and feature a highly-connected club due to oxygen. Chemical compounds networks appear more modular than material ones, while the communities detected reveal different dominant elements specific to the topology. We successfully reproduce the connectivity of the empirical chemicals and materials networks by using a family of fitness models, where the fitness values are derived from the abundances of the elements in the aggregate compound data. Our results pave the way towards a relational network-based understanding of the inherent complexity of the vast chemical knowledge atlas, and our methodology can be applied to other systems with the ingredient-composite structure.
Compound matrices play an important role in many fields of mathematics and have recently found new applications in systems and control theory. However, the explicit formulas for these compounds are non-trivial and not always easy to use. Here, we derive new formulas for the multiplicative and additive compounds of a matrix using Kronecker products and sums. This provides a new approach to matrix compounds based on the well-known and powerful theory of Kronecker products and sums. We demonstrate several applications of these new formulas, including deriving a new expression for the additive compound of the product of two matrices.
As one of magnetic refrigerants with giant magnetocaloric effect (GMCE), MnFePGe-based compounds had drawn tremendous attention due to their many advantages for practical applications. In this paper, correlations among preparation conditions, magnetic and crystal structures, and magnetocaloric effects (MCE) of the MnFePGe-based compounds are reviewed. Structure evolution and phase transformation in the compounds as a function of temperature, pressure, and magnetic field were reported. Influences of preparation conditions to the chemical composition and microstructure homogeneity of the compounds, which play key role to the MCE and thermal hysteresis of the compounds, were introduced. Based upon these experimental results, a new method to evaluate MCE of the compounds via DSC measurements was proposed. Moreover, the origin of virgin effect of the MnFePGe-based compounds was discussed.
Magnetic and magnetocaloric properties of Y$_{1-x}$Gd$_{x}$Co$_{2}$ compounds, where x = 0.2, 0.4, 0.6, 0.8 and 1.0, were investigated experimentally and theoretically. Crystal structures were characterized by X-ray diffraction (Rietveld analysis) and investigated samples possess the MgCu$_{2}$-type single phase with Fd-3m space group. Melt-spinning process introduced a chemical and topological disorder, which directly affected the magnetic properties. Refrigerant capacity (RC), strictly connected to the full width at half maximum $δ$TFWHM of the $Δ$S$_M$(T) curve and the maximum of magnetic entropy changes $Δ$S$_{Mpk}$(T)(T,$Δ$H), increases from 29 to 148 J/kg with replacement of Y by Gd atoms from x = 0.2 to x = 0.8. RC and $δ$TFWHM indicate the presence of disorder. Temperature dependences of magnetic entropy change $Δ$S$_M$(T,$Δ$H) and RC were measured in as-quenched and annealed state for Y$_{0.4}$Gd$_{0.6}$Co$_{2}$. This particular composition was chosen for detailed investigation mainly due to its Curie point (T$_C$ = 282 K), which is close to the room temperature. After isothermal annealing ($τ_a$ = 60 min, Ta = 700$^o$C) RC decreased from 122 to 104 J/kg, which clearly ind
Since the discovery of superconductivity in a high-entropy alloy (HEA) Ti-Zr-Nb-Hf-Ta in 2014, the community of superconductor science has explored new HEA superconductors to find the merit of the HEA states on superconducting properties. Since 2018, we have developed HEA-type compounds as superconductors or thermoelectric materials. As well known, compounds like intermetallic compounds or layered compounds are composed of multi crystallographic sites. In a HEA-type compounds, one or more sites are alloyed and total mixing entropy satisfies with the criterion of HEA. Herein, we summarize the synthesis methods, the crystal structural variation and superconducting properties of the HEA-type compounds, which include NaCl-type metal tellurides, CuAl2-type transition metal zirconides, high-Tc cuprates, and BiS2-based layered superconductors. The effects of the introduction of a HEA site in various kinds of complicated compounds are discussed from the structural-dimensionality viewpoint.
[(SnSe)$_{1+δ}$]$_m$(NbSe$_2$) ($m$ = 1-6, 8, and 12) highly orientated crystals 1-2 mm in size and well-defined c-planes were successfully grown using CsCl/KCl flux, including the first growth of crystals with $m = 12$. The stacked layers along the $c$ axis in the obtained crystals were directly observed by transmission electron microscopy as m alternating layers of SnSe and single layers of NbSe$_2$. The superconducting transition temperature of the obtained [(SnSe)$_{1+δ}$]$_m$(NbSe$_2$) crystals decreased with an increase in the number of SnSe layers per unit cell. As the superconducting anisotropy parameters increase, a significant increase is observed between $m = 4$ and 5. This indicates that the superconducting dimensionality becomes more two-dimensional with an increasing $m$.
In an effort to explore the differences between rare-earth-based and uranium-based heavy Fermion (HF) compounds that reflect the underlying difference between local 4$f$ moments and itinerant 5$f$ moments we analyze scaling laws that relate the low temperature neutron spectra of the primary ("Kondo-esque") spin fluctuation to the specific heat and susceptibility. While the scaling appears to work very well for the rare earth intermediate valence compounds, for a number of key uranium compounds the scaling laws fail badly. There are two main reasons for this failure. First, the presence of antiferromagnetic (AF) fluctuations, which contribute significantly to the specific heat, alters the scaling ratios. Second, the scaling laws require knowledge of the high temperature moment degeneracy, which is often undetermined for itinerant 5$f$ electrons. By making plausible corrections for both effects, better scaling ratios are obtained for some uranium compounds. We point out that while both the uranium HF compounds and the rare earth intermediate valence (IV) compounds have spin fluctuation characteristic energies of order 5 - 25 meV, they differ in that the AF fluctuations that are usual
We present a detailed study on magnetic, thermodynamic and transport properties of polycrystalline RAgAl3(R = Ce and Pr) compounds. Both compounds crystallize in orthorhombic structure, which is distorted from the tetragonal BaAl4 structure with the space group Cmcm. Heat capacity measurement indicates the bulk magnetic ordering of the compounds. CeAgAl3 and PrAgAl3 order ferromagnetically at TC = 3.8 K and 5.8 K, respectively as it was confirmed from magnetic measurements. CeAgAl3 exhibits heavy Fermion behaviour. The Schottky behaviour in heat capacity data was observed in both compounds. The crystalline electric field (CEF) analysis of the magnetic parts of heat capacity of CeAgAl3 and PrAgAl3 yielded to a CEF level scheme with three doublets and nine singlets and with an overall splitting of 51 K and 180 K, respectively. Fit yielded a magnetic doublet state for CeAgAl3, whereas for PrAgAl3 a pseudo-doublet ground-state with an energy difference of 15 K has been obtained. The resistivity measurements display a low temperature drop at the magnetic ordering temperature of the compounds. Negative magnetoresistance (MR) due to the ferromagnetic ordering has been observed for both Ce
RTX (R=rare earths, T= 3d/4d/5d, transition metals such as Sc, Ti, Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, Au, and X=p-block elements such as Al, Ga, In, Si, Ge, Sn, As, Sb, Bi) series is a huge family of intermetallics compounds. These compounds crystallize in different crystal structures depending on the constituents. Though these compounds have been known for a long time, they came to limelight recently in view of the large magnetocaloric effect (MCE) and magnetoresistance (MR) shown by many of them. Most of these compounds crystallize in hexagonal and tetragonal crystal structures. Some of them show crystal structure modification with annealing temperature; while a few of them show iso-structural transition in the paramagnetic regime. Their magnetic ordering temperatures vary from very low temperatures to temperatures well above room temperature (~510 K). Depending on the crystal structure, they show a variety of magnetic and electrical properties. These compounds have been characterized by means of a variety of techniques/measurements such as x-ray diffraction, neutron diffraction, magnetic properties, heat capacity, magnetocaloric properties, electrical resistivity, m
Theoretical investigation of structural, elastic, electronic and bonding properties of A-15 Nb-based intermetallic compounds Nb3B (B = Pt, Os) have been performed using first principles calculations based on the density functional theory (DFT). Optimized cell parameters are found to be in good agreement with available experimental and theoretical results. The elastic constants at zero pressure and temperature are calculated and the anisotropic behaviors of the compounds are studied. Both the compounds are mechanically stable and ductile in nature. Other elastic properties such as Pugh's ratio, Cauchy pressure, machinability index are derived for the first time. Nb3Os is expected to have good lubricating properties compared to Nb3Pt. The electronic band structure and energy density of states (DOS) have been studied with and without spin-orbit coupling (SOC). The band structures of both the compounds are spin symmetric. Electronic band structure and DOS reveal that both the compounds are metallic and the conductivity mainly arise from the Nb 4d states. The Fermi surface features have been studied for the first time. The Fermi surfaces of Nb3B contain both hole- and electron-like shee
The bulk photovoltaic effect (BPVE) is a phenomenon which creates a net electrical current from sunlight in a polar noncentrosymmetric material possessing a moderate band gap. This effect is being explored as an alternative to traditional pn-junction solar cells to convert solar energy into electricity. This paper assesses the possibility that hydrogenated Zintl-phase compounds consisting only of metal, metalloid, and hydrogen atoms, may be able to provide a BPVE response. Towards this end, the magnitude of the BPVE shift current is calculated for each of the compounds AeTrTtH (Ae = Ca, Sr, and Ba; Tr = Al and Ga; and Tt = Si, Ge, and Sn). For this family of hydogenated Zintl compounds, maximum shift current responses are predicted that are up to eight times greater than that calculated for BiFeO3, and have a significant response down to much lower photon energies than BiFeO3 as well. With band gaps below 1 eV, and with some members of this family of compounds exhibiting stability in air up to 770 K, some of these compounds may find use in photovoltaic devices.
This work studies the semantic representations learned by BERT for compounds, that is, expressions such as sunlight or bodyguard. We build on recent studies that explore semantic information in Transformers at the word level and test whether BERT aligns with human semantic intuitions when dealing with expressions (e.g., sunlight) whose overall meaning depends -- to a various extent -- on the semantics of the constituent words (sun, light). We leverage a dataset that includes human judgments on two psycholinguistic measures of compound semantic analysis: lexeme meaning dominance (LMD; quantifying the weight of each constituent toward the compound meaning) and semantic transparency (ST; evaluating the extent to which the compound meaning is recoverable from the constituents' semantics). We show that BERT-based measures moderately align with human intuitions, especially when using contextualized representations, and that LMD is overall more predictable than ST. Contrary to the results reported for 'standard' words, higher, more contextualized layers are the best at representing compound meaning. These findings shed new light on the abilities of BERT in dealing with fine-grained semant
The numbers of natural chemical elements, minerals, inorganic and organic chemical compounds are determined by 1, 2, 3 and 4-combinations of a set 95 and are respectively equal to 95, 4,465, 138,415 and 3,183,545. To explain these relations it is suggested the concept of information coefficient of proportionality as mathematical generalization of the proportionality coefficient for any set of positive numbers. It is suggested a hypothesis that the unimodal distributions of the sets of information coefficients of proportionality for atomic weights of chemical elements of minerals and chemical compounds correspond to unimodal distributions of the above sets for combination of 2, 3 and 4 atomic weights of 95 natural chemical elements. The expected values of symmetrized distributions of information coefficients of proportionality sets for atomic weights of minerals and chemical compounds are proposed to be used to define chemical compounds, like atomic weights define chemical elements. Variational series of the expected values can be represented as a sequence of packets of 95 values. The Periodic Table should be extended to the Periodic Table of Chemical Elements and Chemical Compounds
Although many binary compounds have the B2 (CsCl-type) structure in the thermodynamic phase diagram, an origin of the structural stability is not understood well. Here, we focus on 416 compounds in the B2 structure extracted from the Materials Project, and study the dynamical stability of those compounds from first principles. We demonstrate that the B2 phase stability lies in whether the lowest frequency phonon at the $M$ point in the Brillouin zone is endowed with a positive frequency. We show that the interatomic interactions up to the fourth nearest neighbor atoms are necessary for stabilizing such phonon modes, which should determine the minimum cutoff radius for constructing the interatomic potentials of binary compounds with guaranteed accuracy.
In this letter we report the discovery of superconductivity in the isostructural graphite intercalation compounds C6Yb and C6Ca, with transition temperatures of 6.5K and 11.5K respectively. A structural characterisation of these compounds shows them to be hexagonal layered systems in the same class as other graphite intercalates. If we assume that all the outer s-electrons are transferred from the intercalant to the graphite sheets, then the charge transfer in these compounds is comparable to other superconducting graphite intercalants such as C8K 1,2 . However, the superconducting transition temperatures of C6Yb and C6Ca are up to two orders of magnitude greater. Interestingly, superconducting upper critical field studies and resistivity measurements suggest that these compounds are significantly more isotropic than pure graphite. This is unexpected as the effect of introducing the intercalant is to move the graphite layer further apart.
The spin-chain compounds, Ca3CuIrO6 and Ca3CuRhO6, crystallizing in a K4CdCl6-derived monoclinic structure, are investigated by ac and dc magnetization, isothermal remnant magnetization as well as heat capacity measurements. The results reveal the existence of a magnetic ordering in the vicinity of 15 K for both the compounds, but the transition appears to be of a complex nature. The existence of a spin-glass component is strongly indicated by the results. We propose that topological effects play a role on magnetism of these compounds. The magnetic properties for these two compounds are interestingly similar as though isoelectronic chemical substitution at the octahedral coordination site does not significantly interfere in the magnetic exchange process.
Alkali halides $MX$, have been viewed as typical ionic compounds, characterized by 1:1 ratio necessary for charge balance between M$^+$ and X$^-$. It was proposed that group I elements like Cs can be oxidized further under high pressure. Here we perform a comprehensive study for the CsF-F system at pressures up to 100 GPa, and find extremely versatile chemistry. A series of CsF$_n$ ($n$ $\geq$ 1) compounds are predicted to be stable already at ambient pressure. Under pressure, 5$p$ electrons in Cs atoms become active, with growing tendency to form Cs$^{3+}$ and Cs$^{5+}$ valence states at fluorine-rich conditions. Although Cs$^{2+}$ and Cs$^{4+}$ are not energetically favoured, the interplay between two mechanisms (polyfluoride anions and polyvalent Cs cations) allows CsF$_2$ and CsF$_4$ compounds to be stable under pressure. The estimated defluorination temperatures of CsF$_n$ (n=2,3,5) compounds at atmospheric pressure (218 $^\circ$C, 150 $^\circ$C, -15 $^\circ$C, respectively), are attractive for fluorine storage applications.
Direct energy bandgap materials are crucial for the efficient optoelectronics devices. Therefore, the investigation of new direct gap materials is important. In the present work, two novel d-metal sulfides Sc2CdS4 and Y2CdS4 compounds are investigated by using the all electron full potential linearized augment plane wave method. Both the compounds show semiconducting nature and direct band gap with a value 1.886eV for Sc2CdS4 and 2.209eV for Y2CdS4, respectively. Strong hybridization between S-p and Sc/Y-d orbitals present among valence and conduction bands which is beneicial to electrical transport. Key optical parameters are calculated. The static value of the reflectivity R(0) and refractive index n(0) are vary inversely with the energy band gap (Eg). Both the compounds Sc2CdS4 and Y2CdS4 are P-type thermoelectric materials because the Hole carriers dominate the electronic transport. High optical and thermal response for all compounds reveals that they are potential candidates for optical and thermoelectric devices.
We introduce temporally and contextually-aware models for the novel task of predicting unseen but plausible concepts, as conveyed by noun-noun compounds in a time-stamped corpus. We train compositional models on observed compounds, more specifically the composed distributed representations of their constituents across a time-stamped corpus, while giving it corrupted instances (where head or modifier are replaced by a random constituent) as negative evidence. The model captures generalisations over this data and learns what combinations give rise to plausible compounds and which ones do not. After training, we query the model for the plausibility of automatically generated novel combinations and verify whether the classifications are accurate. For our best model, we find that in around 85% of the cases, the novel compounds generated are attested in previously unseen data. An additional estimated 5% are plausible despite not being attested in the recent corpus, based on judgments from independent human raters.