Br2Rh2Se2

MatHub2d-1260-Br2Rh2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic
Band gap (PBE) (eV) 0.11
Free energy (eV) -21.776
Free energy / atom (eV) -3.629

Lattice Parameters (basic)

a, b, c (Å): 3.694 4.937 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.682 4.932 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Rh2Se2
Property Value
Band gap 0.11 eV
E-fermi -3.472 eV
Vacuum level 2.399 eV
VBM -3.534 eV
CBM -3.420 eV
Work function 5.871 eV
Direct gap Yes

Density of States (DOS)

Br2Rh2Se2



Electronic band structure with SOC (PBE+SOC)

Br2Rh2Se2
Property Value
Band gap 0.10 eV
E-fermi -3.443 eV
VBM -3.496 eV
CBM -3.395 eV
Free energy (eV) -22.190
Free energy / atom (eV) -3.698

Vacuum potential

Br2Rh2Se2
Property Value
Band gap 0.11 eV
E-fermi -3.472 eV
Vacuum level 2.399 eV
VBM -3.534 eV
CBM -3.420 eV
Work function 5.871 eV

Elastic constant

Cij (N/m) xx yy xy
xx 79.117 11.347 0.000
yy 11.347 112.964 0.000
xy 0.000 0.000 17.535
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-316