Br6Sm2

MatHub2d-1292-Br6Sm2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.04
Free energy (eV) -34.281
Free energy / atom (eV) -4.285

Lattice Parameters (basic)

a, b, c (Å): 4.016 9.135 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.047 9.232 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br6Sm2
Property Value
Band gap 3.04 eV
E-fermi -4.841 eV
Vacuum level 1.611 eV
VBM -5.209 eV
CBM -2.174 eV
Work function 6.452 eV
Direct gap Yes

Density of States (DOS)

Br6Sm2



Electronic band structure with SOC (PBE+SOC)

Br6Sm2
Property Value
Band gap 2.95 eV
E-fermi -4.773 eV
VBM -5.149 eV
CBM -2.198 eV
Free energy (eV) -35.034
Free energy / atom (eV) -4.379

Vacuum potential

Br6Sm2
Property Value
Band gap 3.04 eV
E-fermi -4.841 eV
Vacuum level 1.611 eV
VBM -5.209 eV
CBM -2.174 eV
Work function 6.452 eV

Elastic constant

Cij (N/m) xx yy xy
xx 41.133 14.446 -0.000
yy 14.446 33.767 -0.000
xy -0.000 -0.000 11.998
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-13598