Os1Se2

MatHub2d-940-Os1Se2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -15.366
Free energy / atom (eV) -5.122

Lattice Parameters (basic)

a, b, c (Å): 3.661 3.661 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.554 3.554 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Os1Se2
Property Value
Band gap 0.00 eV
E-fermi -3.270 eV
Vacuum level 2.011 eV
VBM -3.357 eV
CBM -3.190 eV
Work function 5.281 eV
Direct gap No

Density of States (DOS)

Os1Se2



Electronic band structure with SOC (PBE+SOC)

Os1Se2
Property Value
Band gap 0.25 eV
E-fermi -3.195 eV
VBM -3.321 eV
CBM -3.067 eV
Free energy (eV) -15.852
Free energy / atom (eV) -5.284

Vacuum potential

Os1Se2
Property Value
Band gap 0.00 eV
E-fermi -3.270 eV
Vacuum level 2.011 eV
VBM -3.357 eV
CBM -3.190 eV
Work function 5.281 eV

Elastic constant

Cij (N/m) xx yy xy
xx 9.483 27.307 -0.000
yy 27.307 9.483 0.000
xy -0.000 0.000 -8.912
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
4.138
4.138
4.212
4.212
4.728
5.369

Other Properties

Property Value
from where c2db-560