Br2Lu2S2

MatHub2d-1207-Br2Lu2S2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.03
Free energy (eV) -32.498
Free energy / atom (eV) -5.416

Lattice Parameters (basic)

a, b, c (Å): 3.923 5.241 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.948 5.271 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2Lu2S2
Property Value
Band gap 3.03 eV
E-fermi -4.506 eV
Vacuum level 2.035 eV
VBM -4.805 eV
CBM -1.772 eV
Work function 6.541 eV
Direct gap Yes

Density of States (DOS)

Br2Lu2S2



Electronic band structure with SOC (PBE+SOC)

Br2Lu2S2
Property Value
Band gap 2.93 eV
E-fermi -4.509 eV
VBM -4.720 eV
CBM -1.790 eV
Free energy (eV) -33.194
Free energy / atom (eV) -5.532

Vacuum potential

Br2Lu2S2
Property Value
Band gap 3.03 eV
E-fermi -4.506 eV
Vacuum level 2.035 eV
VBM -4.805 eV
CBM -1.772 eV
Work function 6.541 eV

Elastic constant

Cij (N/m) xx yy xy
xx 62.030 11.220 0.000
yy 11.220 87.323 0.000
xy 0.000 0.000 19.662
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-6205