As4O6

MatHub2d-1130-As4O6

Basic properties

Property Value
Space group (4, 'P2_1')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.89
Free energy (eV) -60.421
Free energy / atom (eV) -6.042

Lattice Parameters (basic)

a, b, c (Å): 8.277 4.558 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 8.427 4.675 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

As4O6
Property Value
Band gap 3.89 eV
E-fermi -4.867 eV
Vacuum level 0.988 eV
VBM -5.140 eV
CBM -1.253 eV
Work function 5.855 eV
Direct gap No

Density of States (DOS)

As4O6



Electronic band structure with SOC (PBE+SOC)

As4O6
Property Value
Band gap 3.86 eV
E-fermi -4.920 eV
VBM -5.142 eV
CBM -1.278 eV
Free energy (eV) -60.456
Free energy / atom (eV) -6.046

Vacuum potential

As4O6
Property Value
Band gap 3.89 eV
E-fermi -4.867 eV
Vacuum level 0.988 eV
VBM -5.140 eV
CBM -1.253 eV
Work function 5.855 eV

Elastic constant

Cij (N/m) xx yy xy
xx 16.579 3.125 0.000
yy 3.125 18.188 0.000
xy 0.000 0.000 5.938
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-6451