Hf2I2N2

MatHub2d-674-Hf2I2N2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.99
Free energy (eV) -48.047
Free energy / atom (eV) -8.008

Lattice Parameters (basic)

a, b, c (Å): 3.698 3.698 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.704 3.704 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Hf2I2N2
Property Value
Band gap 0.99 eV
E-fermi -1.123 eV
Vacuum level 3.563 eV
VBM -1.455 eV
CBM -0.465 eV
Work function 4.686 eV
Direct gap No

Density of States (DOS)

Hf2I2N2



Electronic band structure with SOC (PBE+SOC)

Hf2I2N2
Property Value
Band gap 0.57 eV
E-fermi -0.729 eV
VBM -1.061 eV
CBM -0.489 eV
Free energy (eV) -49.600
Free energy / atom (eV) -8.267

Vacuum potential

Hf2I2N2
Property Value
Band gap 0.99 eV
E-fermi -1.123 eV
Vacuum level 3.563 eV
VBM -1.455 eV
CBM -0.465 eV
Work function 4.686 eV

Elastic constant

Cij (N/m) xx yy xy
xx 169.692 63.552 -0.000
yy 63.552 169.692 0.000
xy -0.000 0.000 53.070
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.001
1.782
1.782
2.514
2.514
3.050
3.577
3.577
4.492
6.150
13.409
13.409
15.954
15.954
17.373
19.006

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27774