As2Cl6

MatHub2d-1128-As2Cl6

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 4.04
Free energy (eV) -26.118
Free energy / atom (eV) -3.265

Lattice Parameters (basic)

a, b, c (Å): 4.085 9.434 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.468 10.420 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

As2Cl6
Property Value
Band gap 4.04 eV
E-fermi -6.101 eV
Vacuum level 1.117 eV
VBM -6.356 eV
CBM -2.319 eV
Work function 7.218 eV
Direct gap No

Density of States (DOS)

As2Cl6



Electronic band structure with SOC (PBE+SOC)

As2Cl6
Property Value
Band gap 4.02 eV
E-fermi -6.117 eV
VBM -6.357 eV
CBM -2.340 eV
Free energy (eV) -26.148
Free energy / atom (eV) -3.268

Vacuum potential

As2Cl6
Property Value
Band gap 4.04 eV
E-fermi -6.101 eV
Vacuum level 1.117 eV
VBM -6.356 eV
CBM -2.319 eV
Work function 7.218 eV

Elastic constant

Cij (N/m) xx yy xy
xx 2.108 1.034 0.000
yy 1.034 1.660 0.000
xy 0.000 0.000 0.913
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-6364