Br2H4Tb2

MatHub2d-150-Br2H4Tb2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.77
Free energy (eV) -34.653
Free energy / atom (eV) -4.332

Lattice Parameters (basic)

a, b, c (Å): 3.772 3.772 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.783 3.783 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Br2H4Tb2
Property Value
Band gap 1.77 eV
E-fermi -2.189 eV
Vacuum level 2.591 eV
VBM -2.481 eV
CBM -0.716 eV
Work function 4.780 eV
Direct gap No

Density of States (DOS)

Br2H4Tb2



Vacuum potential

Br2H4Tb2
Property Value
Band gap 1.77 eV
E-fermi -2.189 eV
Vacuum level 2.591 eV
VBM -2.481 eV
CBM -0.716 eV
Work function 4.780 eV

Elastic constant

Cij (N/m) xx yy xy
xx 128.430 32.558 -0.026
yy 32.558 128.431 -0.005
xy -0.026 -0.005 47.910
Phonon mode at Γ point (THz)
-0.004
-0.003
-0.002
1.240
1.243
2.607
3.373
3.377
3.489
3.491
5.505
5.837
18.794
19.215
19.218
22.002
23.424
23.430
34.197
35.892
35.906
36.051
36.174
36.187

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28115