Br2Hf1

MatHub2d-152-Br2Hf1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.86
Free energy (eV) -16.629
Free energy / atom (eV) -5.543

Lattice Parameters (basic)

a, b, c (Å): 3.500 3.500 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.494 3.494 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2Hf1
Property Value
Band gap 0.86 eV
E-fermi -1.188 eV
Vacuum level 1.898 eV
VBM -1.450 eV
CBM -0.594 eV
Work function 3.086 eV
Direct gap No

Density of States (DOS)

Br2Hf1



Electronic band structure with SOC (PBE+SOC)

Br2Hf1
Property Value
Band gap 0.73 eV
E-fermi -1.129 eV
VBM -1.388 eV
CBM -0.656 eV
Free energy (eV) -17.358
Free energy / atom (eV) -5.786

Vacuum potential

Br2Hf1
Property Value
Band gap 0.86 eV
E-fermi -1.188 eV
Vacuum level 1.898 eV
VBM -1.450 eV
CBM -0.594 eV
Work function 3.086 eV

Elastic constant

Cij (N/m) xx yy xy
xx 83.427 13.575 -0.000
yy 13.575 83.427 0.000
xy -0.000 0.000 34.926
Phonon mode at Γ point (THz)
-0.002
-0.002
-0.001
3.576
3.576
4.757
4.881
4.881
6.752

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1001