Hf2I4

MatHub2d-1491-Hf2I4

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.64
Free energy (eV) -30.245
Free energy / atom (eV) -5.041

Lattice Parameters (basic)

a, b, c (Å): 6.829 3.716 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.812 3.708 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Hf2I4
Property Value
Band gap 0.64 eV
E-fermi -1.402 eV
Vacuum level 2.363 eV
VBM -1.621 eV
CBM -0.978 eV
Work function 3.765 eV
Direct gap No

Density of States (DOS)

Hf2I4



Electronic band structure with SOC (PBE+SOC)

Hf2I4
Property Value
Band gap 0.62 eV
E-fermi -1.342 eV
VBM -1.610 eV
CBM -0.990 eV
Free energy (eV) -32.128
Free energy / atom (eV) -5.355

Vacuum potential

Hf2I4
Property Value
Band gap 0.64 eV
E-fermi -1.402 eV
Vacuum level 2.363 eV
VBM -1.621 eV
CBM -0.978 eV
Work function 3.765 eV

Elastic constant

Cij (N/m) xx yy xy
xx 64.410 9.638 0.000
yy 9.638 68.585 -0.000
xy 0.000 -0.000 25.458
Phonon mode at Γ point (THz)
-0.002
-0.001
0.001
1.886
2.308
2.517
2.547
2.663
2.792
3.099
3.111
3.478
3.679
3.803
3.897
4.415
5.186
5.307

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1858