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Computational Electronic Structure Database (CompES)

Outline

CompES is a material electronic structure database focusing mainly on metals. It comprises four components: The "Electronic Structures Database" contains the electronic structures of unary and binary materials obtained by first-principles calculations. This main database is supplemented by three databases containing, respectively, the physical constants/properties of the elements and elemental solids, crystal structures, and reference data.


1. Electronic Structures Database
CompES is a material electronic structure database focusing mainly on metals. It comprises four components: The "Electronic Structures Database" contains the electronic structures of unary and binary materials obtained by first-principles calculations. This main database is supplemented by three databases containing, respectively, the physical constants/properties of the elements and elemental solids, crystal structures, and reference data.

The types of information available are:

• Energy Values: Important energies calculated including the kinetic, Hartree and exchange-correlation energies.
• Total Energy Curve: Total energy vs. atomic volume plot. The equilibrium atomic volume, bulk modulus and the 1st derivative of bulk modulus with respect to pressure are estimated from the plot.
• Density of States (total, s, p, d, f)
• Band Structure: Energy vs. wave number plot.
• Charge Density: Contour plot of charge density in the plane perpendicular to [001], [110] or [111] direction.
• Calculation Parameters
• Reference Data

2. Crystal Structures DB
Contains 180 sets of crystallographic data for typical unary and binary materials together with their 3D visualization.

3. Element Properties DB
Contains the physical constants and properties (43 items) for most elements in the Periodic Table.

4. References
Contains key literature on the electronic properties of 532 elemental/binary materials. The important quantities obtained (such as total energy, equilibrium volume and bulk modulus) are compared with the present calculation.

History
This electronic structure database was developed originally in 1996-2002 by the Japan Science and Technology Agency (JST). The actual calculations were done by Ying Chen (128 materials), Atsushi Nogami (23), Hiroshi Ohtani (1) and Naoko Tatara (1). Since the year 2003, the database has been maintained, enhanced and provided by the National Institute for Materials Science (NIMS).

Disclaimer

• National Institute for Materials Science (NIMS) holds the copyright of this database system.
  JRCAT holds the copyrights of the original FLAPW and STATE codes.
• No reproduction, republication or distribution to third parties of any content is permitted without written permission of NIMS.
• NIMS takes no responsibility for any damage incurred by the user as a result of using this database system.

System Requirements