Table 1 Calculated lattice constants (a, b, c) (Å), crystal cell volume V0 (Å3), position of the atoms and elastic moduli of bulk MoAlB at P = 0 GPa and T = 0 K, together with the experimental and other theoretical data.
From: First-principles study of the electronic and optical properties of a new metallic MoAlB
MoAlB | ||
|---|---|---|
Calculated value | Experimental value | |
Lattice constants (Å) | (3.1898, 13.9024, 3.0982) | (3.1987, 13.9218, 3.0937)10 |
(3.21, 13.98, 3.10)17 | ||
V0 (Å3) | 136.84 | 137.7710 |
Atomic positions | Mo (0, 0.41055, 0.25) | Mo (0, 0.41052, 0.25)10 |
Al (0, 0.19853, 0.25) | Al (0, 0.19849, 0.25)10 | |
B (0, 0.03346, 0.25) | B (0, 0.03383, 0.25)10 | |
B (GPa) | 210.99 | — |
G (GPa) | 114.70 | — |
E (GPa) | 291.31 | — |
ν | 0.27 | — |
Hν (GPa) | 12.71 | |
