Br4Zr2

MatHub2d-1291-Br4Zr2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.58
Free energy (eV) -31.460
Free energy / atom (eV) -5.243

Lattice Parameters (basic)

a, b, c (Å): 6.499 3.494 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.510 3.500 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br4Zr2
Property Value
Band gap 0.58 eV
E-fermi -1.858 eV
Vacuum level 2.122 eV
VBM -2.175 eV
CBM -1.595 eV
Work function 3.980 eV
Direct gap No

Density of States (DOS)

Br4Zr2



Electronic band structure with SOC (PBE+SOC)

Br4Zr2
Property Value
Band gap 0.58 eV
E-fermi -1.869 eV
VBM -2.183 eV
CBM -1.608 eV
Free energy (eV) -31.708
Free energy / atom (eV) -5.285

Vacuum potential

Br4Zr2
Property Value
Band gap 0.58 eV
E-fermi -1.858 eV
Vacuum level 2.122 eV
VBM -2.175 eV
CBM -1.595 eV
Work function 3.980 eV

Elastic constant

Cij (N/m) xx yy xy
xx 60.167 5.773 -0.000
yy 5.773 69.842 -0.000
xy -0.000 -0.000 23.745
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1958