I6Mo2

MatHub2d-756-I6Mo2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -29.055
Free energy / atom (eV) -3.632

Lattice Parameters (basic)

a, b, c (Å): 7.187 7.187 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.245 7.245 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Mo2
Property Value
Band gap 0.00 eV
E-fermi -3.554 eV
Vacuum level 2.079 eV
VBM -3.831 eV
CBM -1.713 eV
Work function 5.633 eV
Direct gap Yes

Density of States (DOS)

I6Mo2



Electronic band structure with SOC (PBE+SOC)

I6Mo2
Property Value
Band gap 2.08 eV
E-fermi -3.498 eV
VBM -3.781 eV
CBM -1.706 eV
Free energy (eV) -30.050
Free energy / atom (eV) -3.756

Vacuum potential

I6Mo2
Property Value
Band gap 0.00 eV
E-fermi -3.554 eV
Vacuum level 2.079 eV
VBM -3.831 eV
CBM -1.713 eV
Work function 5.633 eV

Elastic constant

Cij (N/m) xx yy xy
xx 0.229 -12.295 0.000
yy -12.295 0.229 -0.000
xy 0.000 -0.000 6.262
Phonon mode at Γ point (THz)
-1.677
-1.677
-0.003
-0.003
0.002
1.489
1.489
1.557
1.769
2.154
2.154
2.295
2.725
2.725
2.828
2.828
3.110
3.501
3.511
3.511
3.967
4.093
4.336
4.336

Other Properties

Property Value
from where c2db-1156