Computer information resources of inorganic chemistry and materials science

Integrated system of databases on the properties of inorganic substances and materials

“…The proposed approach to integration has been applied successfully to create an integrated system of the DB PISM, which currently brings together the information systems developed in the Institute of Metallurgy and Materials Science, Russian Academy of Sciences [16], on the phase diagrams of semiconductor systems (Diagram), the properties of the acoustooptical, electro-optical, and nonlinear optical substances (Crystal), the band gap of inorganic substances (Bandgap), the properties of inorganic compounds (Phases), and the properties of chemical elements (Elements), and the AtomWork database on the properties of inorganic substances, developed at the National Institute for Materials Science (NIMS, Japan) (Fig. 1).…”

“…The Phases database on the properties of inorganic compounds [16,24] currently contains information on the properties of approximately 52000 ternary compounds and more than 31000 quaternary compounds, collected using more than 32000 publications. It includes brief information about the most common properties of inorganic compounds: crystal chemical (the type of crystal structure with indication of the temperature and pressure above which this structure is implemented, the crystal system, the space group, the number of formula units in the unit cell, and the lattice parameters) and thermophysical (the melting type and temperature, the temperature of decomposition of the compound in solid or gaseous phases, and the boiling point at atmospheric pressure) data.…”

“…of inorganic substances and materials [14,15]. Details about the databases on the properties of inorganic substances and materials (DB PISM) are given in [16] and the Information Resources of Inorganic Chemistry (IRIC) reference information system [17,18].…”

Prediction of new halo-elpasolites

“…the database compiling the properties of inorganic compounds [8] integrated into the IAS. Prior to being included into the sample for computations, the retrieved data were subjected to a thorough expert assessment aimed at analyzing inconsistent data.…”

“…In this study, we varied all four elements that were components of the compounds. The more complex composition made it necessary not only to design a database on the properties of quaternary compounds, which currently holds information about more than 31 thousand compounds formed by four elements [8], but also to modify the IAS programs.…”