O4Os2

MatHub2d-1636-O4Os2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.71
Free energy (eV) -41.354
Free energy / atom (eV) -6.892

Lattice Parameters (basic)

a, b, c (Å): 4.737 3.165 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.759 3.159 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O4Os2
Property Value
Band gap 0.71 eV
E-fermi -4.747 eV
Vacuum level 1.492 eV
VBM -5.029 eV
CBM -4.319 eV
Work function 6.239 eV
Direct gap Yes

Density of States (DOS)

O4Os2



Electronic band structure with SOC (PBE+SOC)

O4Os2
Property Value
Band gap 0.34 eV
E-fermi -4.815 eV
VBM -4.983 eV
CBM -4.646 eV
Free energy (eV) -42.084
Free energy / atom (eV) -7.014

Vacuum potential

O4Os2
Property Value
Band gap 0.71 eV
E-fermi -4.747 eV
Vacuum level 1.492 eV
VBM -5.029 eV
CBM -4.319 eV
Work function 6.239 eV

Elastic constant

Cij (N/m) xx yy xy
xx 163.665 50.106 -0.000
yy 50.106 209.711 -0.000
xy -0.000 -0.000 61.422
Phonon mode at Γ point (THz)
-0.006
-0.002
-0.002
4.712
5.929
8.740
12.608
12.888
13.317
13.394
13.765
14.904
15.243
16.202
16.751
16.801
20.415
20.507

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1896