Br2N2Zr2

MatHub2d-1231-Br2N2Zr2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.82
Free energy (eV) -46.955
Free energy / atom (eV) -7.826

Lattice Parameters (basic)

a, b, c (Å): 3.625 4.128 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.625 4.139 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2N2Zr2
Property Value
Band gap 1.82 eV
E-fermi -3.371 eV
Vacuum level 2.719 eV
VBM -3.678 eV
CBM -1.862 eV
Work function 6.090 eV
Direct gap Yes

Density of States (DOS)

Br2N2Zr2



Electronic band structure with SOC (PBE+SOC)

Br2N2Zr2
Property Value
Band gap 1.81 eV
E-fermi -3.273 eV
VBM -3.676 eV
CBM -1.869 eV
Free energy (eV) -47.147
Free energy / atom (eV) -7.858

Vacuum potential

Br2N2Zr2
Property Value
Band gap 1.82 eV
E-fermi -3.371 eV
Vacuum level 2.719 eV
VBM -3.678 eV
CBM -1.862 eV
Work function 6.090 eV

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-14421