Br2N2Zr2

MatHub2d-167-Br2N2Zr2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.64
Free energy (eV) -47.005
Free energy / atom (eV) -7.834

Lattice Parameters (basic)

a, b, c (Å): 3.659 3.659 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.663 3.663 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2N2Zr2
Property Value
Band gap 1.64 eV
E-fermi -2.446 eV
Vacuum level 3.497 eV
VBM -2.771 eV
CBM -1.129 eV
Work function 5.943 eV
Direct gap No

Density of States (DOS)

Br2N2Zr2



Electronic band structure with SOC (PBE+SOC)

Br2N2Zr2
Property Value
Band gap 1.62 eV
E-fermi -2.425 eV
VBM -2.754 eV
CBM -1.133 eV
Free energy (eV) -47.195
Free energy / atom (eV) -7.866

Vacuum potential

Br2N2Zr2
Property Value
Band gap 1.64 eV
E-fermi -2.446 eV
Vacuum level 3.497 eV
VBM -2.771 eV
CBM -1.129 eV
Work function 5.943 eV

Elastic constant

Cij (N/m) xx yy xy
xx 149.444 59.854 0.000
yy 59.854 149.444 -0.000
xy 0.000 -0.000 44.795
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
2.371
2.371
3.385
3.385
3.791
4.855
4.855
5.984
8.415
14.067
14.067
16.584
16.584
16.763
18.906

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-31374