B1P1S4

MatHub2d-1147-B1P1S4

Basic properties

Property Value
Space group (16, 'P222')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.28
Free energy (eV) -30.468
Free energy / atom (eV) -5.078

Lattice Parameters (basic)

a, b, c (Å): 4.722 5.294 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.756 5.285 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

B1P1S4
Property Value
Band gap 2.28 eV
E-fermi -4.495 eV
Vacuum level 1.177 eV
VBM -4.706 eV
CBM -2.424 eV
Work function 5.672 eV
Direct gap No

Density of States (DOS)

B1P1S4



Electronic band structure with SOC (PBE+SOC)

B1P1S4
Property Value
Band gap 2.28 eV
E-fermi -4.425 eV
VBM -4.717 eV
CBM -2.435 eV
Free energy (eV) -30.471
Free energy / atom (eV) -5.078

Vacuum potential

B1P1S4
Property Value
Band gap 2.28 eV
E-fermi -4.495 eV
Vacuum level 1.177 eV
VBM -4.706 eV
CBM -2.424 eV
Work function 5.672 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.539 0.308 0.000
yy 0.308 71.432 -0.000
xy 0.000 -0.000 -0.049
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-6190