As1In1

MatHub2d-45-As1In1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.81
Free energy (eV) -6.823
Free energy / atom (eV) -3.412

Lattice Parameters (basic)

a, b, c (Å): 4.352 4.352 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.354 4.354 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As1In1
Property Value
Band gap 0.81 eV
E-fermi -3.733 eV
Vacuum level 0.470 eV
VBM -4.008 eV
CBM -3.199 eV
Work function 4.203 eV
Direct gap No

Density of States (DOS)

As1In1



Electronic band structure with SOC (PBE+SOC)

As1In1
Property Value
Band gap 0.72 eV
E-fermi -3.629 eV
VBM -3.906 eV
CBM -3.189 eV
Free energy (eV) -6.869
Free energy / atom (eV) -3.434

Vacuum potential

As1In1
Property Value
Band gap 0.81 eV
E-fermi -3.733 eV
Vacuum level 0.470 eV
VBM -4.008 eV
CBM -3.199 eV
Work function 4.203 eV

Elastic constant

Cij (N/m) xx yy xy
xx 37.663 15.197 0.000
yy 15.197 37.663 -0.000
xy 0.000 -0.000 11.233
Phonon mode at Γ point (THz)
-0.005
-0.004
-0.004
3.573
6.715
6.715

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-685