Br2Zr1

MatHub2d-209-Br2Zr1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.86
Free energy (eV) -15.743
Free energy / atom (eV) -5.248

Lattice Parameters (basic)

a, b, c (Å): 3.562 3.562 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.566 3.566 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Zr1
Property Value
Band gap 0.86 eV
E-fermi -1.159 eV
Vacuum level 2.116 eV
VBM -1.499 eV
CBM -0.635 eV
Work function 3.274 eV
Direct gap No

Density of States (DOS)

Br2Zr1



Electronic band structure with SOC (PBE+SOC)

Br2Zr1
Property Value
Band gap 0.83 eV
E-fermi -1.194 eV
VBM -1.478 eV
CBM -0.653 eV
Free energy (eV) -15.867
Free energy / atom (eV) -5.289

Vacuum potential

Br2Zr1
Property Value
Band gap 0.86 eV
E-fermi -1.159 eV
Vacuum level 2.116 eV
VBM -1.499 eV
CBM -0.635 eV
Work function 3.274 eV

Elastic constant

Cij (N/m) xx yy xy
xx 72.304 11.748 -0.000
yy 11.748 72.304 -0.000
xy -0.000 -0.000 30.278
Phonon mode at Γ point (THz)
-0.003
-0.003
-0.002
3.589
3.589
4.849
5.968
5.968
7.924

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1087