As8S6

MatHub2d-1131-As8S6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 2.45
Free energy (eV) -63.585
Free energy / atom (eV) -4.542

Lattice Parameters (basic)

a, b, c (Å): 6.850 7.087 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 7.366 7.985 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

As8S6
Property Value
Band gap 2.45 eV
E-fermi -3.852 eV
Vacuum level 1.529 eV
VBM -4.112 eV
CBM -1.660 eV
Work function 5.382 eV
Direct gap Yes

Density of States (DOS)

As8S6



Vacuum potential

As8S6
Property Value
Band gap 2.45 eV
E-fermi -3.852 eV
Vacuum level 1.529 eV
VBM -4.112 eV
CBM -1.660 eV
Work function 5.382 eV

Elastic constant

Cij (N/m) xx yy xy
xx 1.747 0.384 0.000
yy 0.384 51.746 -0.000
xy 0.000 -0.000 0.001
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-6940