C2Mo3

MatHub2d-361-C2Mo3

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.00
Free energy (eV) -40.166
Free energy / atom (eV) -8.033

Lattice Parameters (basic)

a, b, c (Å): 2.916 2.916 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 2.933 2.933 30.000
α, β, γ (°): 90.000 90.000 120.000
C2Mo3
Property Value
Band gap 0.00 eV
E-fermi -0.321 eV
Vacuum level 4.476 eV
VBM -0.321 eV
CBM -0.318 eV
Work function 4.797 eV
Direct gap No
C2Mo3
Property Value
Band gap 0.00 eV
E-fermi -0.321 eV
Vacuum level 4.476 eV
VBM -0.321 eV
CBM -0.318 eV
Work function 4.797 eV
Cij (N/m) xx yy xy
xx 296.092 58.968 0.000
yy 58.968 296.092 -0.000
xy 0.000 -0.000 118.562
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.001
2.733
2.733
4.271
4.271
4.862
7.522
14.438
14.438
15.516
15.516
18.858
20.203

Property Value
from where c2db-1416