Hf1I2

MatHub2d-664-Hf1I2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.77
Free energy (eV) -14.982
Free energy / atom (eV) -4.994

Lattice Parameters (basic)

a, b, c (Å): 3.773 3.773 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.761 3.761 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hf1I2
Property Value
Band gap 0.77 eV
E-fermi -0.499 eV
Vacuum level 2.398 eV
VBM -0.780 eV
CBM -0.007 eV
Work function 2.897 eV
Direct gap No

Density of States (DOS)

Hf1I2



Electronic band structure with SOC (PBE+SOC)

Hf1I2
Property Value
Band gap 0.62 eV
E-fermi -0.368 eV
VBM -0.666 eV
CBM -0.047 eV
Free energy (eV) -15.919
Free energy / atom (eV) -5.306

Vacuum potential

Hf1I2
Property Value
Band gap 0.77 eV
E-fermi -0.499 eV
Vacuum level 2.398 eV
VBM -0.780 eV
CBM -0.007 eV
Work function 2.897 eV

Elastic constant

Cij (N/m) xx yy xy
xx 67.304 10.439 -0.000
yy 10.439 67.304 0.000
xy -0.000 0.000 28.432
Phonon mode at Γ point (THz)
-0.000
0.001
0.001
2.758
2.758
3.672
4.360
4.360
5.527

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1003