Br4Hf2

MatHub2d-1281-Br4Hf2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.86
Free energy (eV) -33.271
Free energy / atom (eV) -5.545

Lattice Parameters (basic)

a, b, c (Å): 6.430 3.437 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.417 3.432 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br4Hf2
Property Value
Band gap 0.86 eV
E-fermi -2.045 eV
Vacuum level 1.876 eV
VBM -2.359 eV
CBM -1.501 eV
Work function 3.921 eV
Direct gap No

Density of States (DOS)

Br4Hf2



Electronic band structure with SOC (PBE+SOC)

Br4Hf2
Property Value
Band gap 0.84 eV
E-fermi -2.111 eV
VBM -2.361 eV
CBM -1.523 eV
Free energy (eV) -34.736
Free energy / atom (eV) -5.789

Vacuum potential

Br4Hf2
Property Value
Band gap 0.86 eV
E-fermi -2.045 eV
Vacuum level 1.876 eV
VBM -2.359 eV
CBM -1.501 eV
Work function 3.921 eV

Elastic constant

Cij (N/m) xx yy xy
xx 69.104 9.391 0.000
yy 9.391 83.807 -0.000
xy 0.000 -0.000 25.971
Phonon mode at Γ point (THz)
-0.003
-0.002
-0.002
2.357
2.987
3.269
3.299
3.433
3.490
3.748
3.918
4.189
4.279
4.679
4.685
4.901
6.058
6.480

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1856