I6Nb2

MatHub2d-758-I6Nb2

Basic properties

Property Value
Space group (162, 'P-31m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.43
Free energy (eV) -29.890
Free energy / atom (eV) -3.736

Lattice Parameters (basic)

a, b, c (Å): 7.153 7.153 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.225 7.225 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Nb2
Property Value
Band gap 0.43 eV
E-fermi -2.881 eV
Vacuum level 1.977 eV
VBM -3.101 eV
CBM -2.671 eV
Work function 4.857 eV
Direct gap No

Density of States (DOS)

I6Nb2



Electronic band structure with SOC (PBE+SOC)

I6Nb2
Property Value
Band gap 0.46 eV
E-fermi -2.851 eV
VBM -3.073 eV
CBM -2.614 eV
Free energy (eV) -30.855
Free energy / atom (eV) -3.857

Vacuum potential

I6Nb2
Property Value
Band gap 0.43 eV
E-fermi -2.881 eV
Vacuum level 1.977 eV
VBM -3.101 eV
CBM -2.671 eV
Work function 4.857 eV

Elastic constant

Cij (N/m) xx yy xy
xx 2.286 -9.020 -0.000
yy -9.020 2.286 -0.000
xy -0.000 -0.000 5.653
Phonon mode at Γ point (THz)
-2.967
-2.967
-0.002
-0.001
0.002
1.255
1.255
1.518
1.792
1.915
1.915
2.068
2.682
2.682
3.104
3.104
3.309
3.420
3.806
3.806
3.810
4.288
4.288
5.349

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1160