Crystal maker composition
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Defects: Points Defects - Composition of Alloys Line Defects - Dislocations Planar Defects Volume Defects.Crystal Structures: Crystalline vs Amorphous Solids Unit Cell, Lattice, and Crystal Systems Common Cubic Crystal Systems Packing Fractions, Density, and Close Packing Crystallographic Directions and Planes.Atomic Structure and Bonding: Atomic Structure Electronic Configurations and Quantum numbers Bonding: metallic, ionic, covalent.Materials Science and Engineering: Structure-Property-Processing-Performance Materials Classifications.Journal = "Journal of Applied Crystallography",ĪSTM_id = "Schoenfeld, B. Title = "The thermal expansion of 2 H - Mo S2 and 2 H - W Se2 between 10 and 320 K", Journal = "Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)",ĪSTM_id = "Murray, R. Title = "Ueber die Kristallstruktur des Molybdaenglanzes.", Journal = "Journal of the American Chemical Society", Title = "The crystal structure of molybdenite",
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Title = "Structural destabilization induced by lithium intercalation in Mo S2 and related compounds",ĪSTM_id = "Dickinson, R.G. Journal = "Journal of Solid State Chemistry",ĪSTM_id = "Py, M.A. Title = "Density functional theory investigation of the electronic structure and thermoelectric properties of layered Mo S2, Mo Se2 and their mixed-layer compound", Journal = "Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy",ĪSTM_id = "Lee, Changhoon and Hong, Jisook and Lee, Wang Ro and Kim, Dae Yeon and Shim, Ji Hoon", Title = "Characteristics of the crystal structure, electrophysical properties, and model of the valence band spectrum of laminar compounds of molybdenum disulfide type", Title = "Preparation and crystallinity of molybdenum and tungsten sulfides", Title = "Mixed molybdenum chalcogenides",ĪSTM_id = "Wildervanck, J.C. Title = "Structure of nanocrystalline materials using atomic pair distribution function analysis: study of Li Mo S2", Journal = "Zeitschrift fuer Anorganische und Allgemeine Chemie (1950) (DE)",ĪSTM_id = "Petkov, V. Title = "On the structure of molybdenum diselenide and disulfide", We additionally find that several known insulators are predicted to be metallic. Some internal testing by the Materials Project supports these statements typically, we find that band gaps are underestimated by ~40%. Typically the disagreement is reported to be ~50% in the literature. In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. Stability is tested against all potential chemical combinations that result in the material's composition. The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Typically accurate to the second digit.Ĭalculated formation energy from the elements normalized to per atom in the unit cell. Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below).