Al1N1

MatHub2d-27-Al1N1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.91
Free energy (eV) -13.869
Free energy / atom (eV) -6.935

Lattice Parameters (basic)

a, b, c (Å): 3.131 3.131 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.126 3.126 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Al1N1
Property Value
Band gap 2.91 eV
E-fermi -4.151 eV
Vacuum level 0.901 eV
VBM -4.377 eV
CBM -1.470 eV
Work function 5.052 eV
Direct gap No

Density of States (DOS)

Al1N1



Vacuum potential

Al1N1
Property Value
Band gap 2.91 eV
E-fermi -4.151 eV
Vacuum level 0.901 eV
VBM -4.377 eV
CBM -1.470 eV
Work function 5.052 eV

Elastic constant

Cij (N/m) xx yy xy
xx 144.039 65.412 -0.000
yy 65.412 144.039 -0.000
xy -0.000 -0.000 39.313
Phonon mode at Γ point (THz)
0.000
0.000
0.001
12.380
25.647
25.647

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-7012