I6Ti2

MatHub2d-780-I6Ti2

Basic properties

Property Value
Space group (189, 'P-62m')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 1.48
Free energy (eV) -25.799
Free energy / atom (eV) -3.225

Lattice Parameters (basic)

a, b, c (Å): 7.154 7.154 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 7.709 7.709 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I6Ti2
Property Value
Band gap 1.48 eV
E-fermi -4.021 eV
Vacuum level 1.792 eV
VBM -4.329 eV
CBM -2.844 eV
Work function 5.813 eV
Direct gap No

Density of States (DOS)

I6Ti2



Electronic band structure with SOC (PBE+SOC)

I6Ti2
Property Value
Band gap 1.47 eV
E-fermi -4.022 eV
VBM -4.293 eV
CBM -2.821 eV
Free energy (eV) -26.605
Free energy / atom (eV) -3.326

Vacuum potential

I6Ti2
Property Value
Band gap 1.48 eV
E-fermi -4.021 eV
Vacuum level 1.792 eV
VBM -4.329 eV
CBM -2.844 eV
Work function 5.813 eV

Elastic constant

Cij (N/m) xx yy xy
xx 17.931 1.186 -0.000
yy 1.186 17.931 0.000
xy -0.000 0.000 8.373
Phonon mode at Γ point (THz)
-0.007
-0.007
-0.002
0.473
0.724
1.036
1.036
1.991
1.991
2.295
2.295
2.467
2.467
2.635
2.635
2.761
3.457
3.464
4.472
4.937
4.937
5.906
5.906
7.174

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1326