As1Ga1

MatHub2d-44-As1Ga1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.19
Free energy (eV) -7.461
Free energy / atom (eV) -3.730

Lattice Parameters (basic)

a, b, c (Å): 4.061 4.061 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.019 4.019 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As1Ga1
Property Value
Band gap 1.19 eV
E-fermi -3.994 eV
Vacuum level 0.460 eV
VBM -4.271 eV
CBM -3.077 eV
Work function 4.454 eV
Direct gap No

Density of States (DOS)

As1Ga1



Electronic band structure with SOC (PBE+SOC)

As1Ga1
Property Value
Band gap 1.19 eV
E-fermi -3.963 eV
VBM -4.232 eV
CBM -3.041 eV
Free energy (eV) -7.479
Free energy / atom (eV) -3.740

Vacuum potential

As1Ga1
Property Value
Band gap 1.19 eV
E-fermi -3.994 eV
Vacuum level 0.460 eV
VBM -4.271 eV
CBM -3.077 eV
Work function 4.454 eV

Elastic constant

Cij (N/m) xx yy xy
xx 51.694 17.821 0.000
yy 17.821 51.694 -0.000
xy 0.000 -0.000 16.936
Phonon mode at Γ point (THz)
-0.009
-0.009
0.000
4.087
8.689
8.689

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-682