Cl2N2Zr2

MatHub2d-424-Cl2N2Zr2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.91
Free energy (eV) -48.410
Free energy / atom (eV) -8.068

Lattice Parameters (basic)

a, b, c (Å): 3.623 3.623 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.630 3.630 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2N2Zr2
Property Value
Band gap 1.91 eV
E-fermi -2.801 eV
Vacuum level 3.484 eV
VBM -3.183 eV
CBM -1.274 eV
Work function 6.285 eV
Direct gap No

Density of States (DOS)

Cl2N2Zr2



Electronic band structure with SOC (PBE+SOC)

Cl2N2Zr2
Property Value
Band gap 1.91 eV
E-fermi -2.965 eV
VBM -3.189 eV
CBM -1.283 eV
Free energy (eV) -48.549
Free energy / atom (eV) -8.092

Vacuum potential

Cl2N2Zr2
Property Value
Band gap 1.91 eV
E-fermi -2.801 eV
Vacuum level 3.484 eV
VBM -3.183 eV
CBM -1.274 eV
Work function 6.285 eV

Elastic constant

Cij (N/m) xx yy xy
xx 145.041 60.869 0.000
yy 60.869 145.041 -0.000
xy 0.000 -0.000 42.086
Phonon mode at Γ point (THz)
-0.002
-0.001
-0.001
3.526
3.526
4.554
4.554
5.129
5.129
5.244
8.012
9.331
14.786
14.786
17.018
17.271
17.271
19.109

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-27777