Cl2Hf2N2

MatHub2d-411-Cl2Hf2N2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.33
Free energy (eV) -51.444
Free energy / atom (eV) -8.574

Lattice Parameters (basic)

a, b, c (Å): 3.578 3.578 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.589 3.589 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Hf2N2
Property Value
Band gap 2.33 eV
E-fermi -3.500 eV
Vacuum level 2.698 eV
VBM -3.757 eV
CBM -1.425 eV
Work function 6.197 eV
Direct gap No

Density of States (DOS)

Cl2Hf2N2



Electronic band structure with SOC (PBE+SOC)

Cl2Hf2N2
Property Value
Band gap 2.33 eV
E-fermi -3.488 eV
VBM -3.765 eV
CBM -1.435 eV
Free energy (eV) -52.731
Free energy / atom (eV) -8.788

Vacuum potential

Cl2Hf2N2
Property Value
Band gap 2.33 eV
E-fermi -3.500 eV
Vacuum level 2.698 eV
VBM -3.757 eV
CBM -1.425 eV
Work function 6.197 eV

Elastic constant

Cij (N/m) xx yy xy
xx 159.368 74.112 0.000
yy 74.112 159.368 -0.000
xy 0.000 -0.000 42.628
Phonon mode at Γ point (THz)
-0.001
-0.001
-0.000
3.114
3.114
4.166
4.166
4.242
4.242
4.549
7.680
8.076
15.896
15.896
17.814
18.326
18.326
19.117

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27758