Al1As1

MatHub2d-21-Al1As1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.27
Free energy (eV) -8.354
Free energy / atom (eV) -4.177

Lattice Parameters (basic)

a, b, c (Å): 4.098 4.098 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.093 4.093 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al1As1
Property Value
Band gap 1.27 eV
E-fermi -4.000 eV
Vacuum level 0.935 eV
VBM -4.260 eV
CBM -2.988 eV
Work function 4.935 eV
Direct gap No

Density of States (DOS)

Al1As1



Electronic band structure with SOC (PBE+SOC)

Al1As1
Property Value
Band gap 1.27 eV
E-fermi -3.984 eV
VBM -4.257 eV
CBM -2.987 eV
Free energy (eV) -8.365
Free energy / atom (eV) -4.182

Vacuum potential

Al1As1
Property Value
Band gap 1.27 eV
E-fermi -4.000 eV
Vacuum level 0.935 eV
VBM -4.260 eV
CBM -2.988 eV
Work function 4.935 eV

Elastic constant

Cij (N/m) xx yy xy
xx 63.778 28.875 0.000
yy 28.875 63.778 -0.000
xy 0.000 -0.000 17.452
Phonon mode at Γ point (THz)
-2.639
-0.001
-0.001
0.001
12.645
12.645

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-689