Hf2I2N2

MatHub2d-1487-Hf2I2N2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.72
Free energy (eV) -48.422
Free energy / atom (eV) -8.070

Lattice Parameters (basic)

a, b, c (Å): 3.723 4.142 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.714 4.124 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Hf2I2N2
Property Value
Band gap 1.72 eV
E-fermi -2.713 eV
Vacuum level 2.686 eV
VBM -2.970 eV
CBM -1.253 eV
Work function 5.399 eV
Direct gap Yes

Density of States (DOS)

Hf2I2N2



Electronic band structure with SOC (PBE+SOC)

Hf2I2N2
Property Value
Band gap 1.61 eV
E-fermi -2.537 eV
VBM -2.861 eV
CBM -1.254 eV
Free energy (eV) -49.979
Free energy / atom (eV) -8.330

Vacuum potential

Hf2I2N2
Property Value
Band gap 1.72 eV
E-fermi -2.713 eV
Vacuum level 2.686 eV
VBM -2.970 eV
CBM -1.253 eV
Work function 5.399 eV

Elastic constant

Cij (N/m) xx yy xy
xx 145.062 38.855 0.000
yy 38.855 136.215 0.000
xy 0.000 0.000 68.445
Phonon mode at Γ point (THz)
-0.005
-0.004
-0.001
1.055
1.393
1.865
2.310
3.000
3.962
4.410
4.835
6.092
11.042
12.162
12.487
17.065
17.997
19.290

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-155