Al1N1

MatHub2d-28-Al1N1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 2.90
Free energy (eV) -13.869
Free energy / atom (eV) -6.935

Lattice Parameters (basic)

a, b, c (Å): 3.135 3.135 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 2.90 eV
E-fermi -4.150 eV
Vacuum level 0.899 eV
VBM -4.375 eV
CBM -1.470 eV
Work function 5.050 eV
Direct gap No

Density of States (DOS)

Al1N1



Electronic band structure with SOC (PBE+SOC)

Al1N1
Property Value
Band gap 2.91 eV
E-fermi -4.125 eV
VBM -4.385 eV
CBM -1.479 eV
Free energy (eV) -13.869
Free energy / atom (eV) -6.935

Vacuum potential

Al1N1
Property Value
Band gap 2.90 eV
E-fermi -4.150 eV
Vacuum level 0.899 eV
VBM -4.375 eV
CBM -1.470 eV
Work function 5.050 eV

Elastic constant

Cij (N/m) xx yy xy
xx 144.005 65.381 0.000
yy 65.381 144.005 -0.000
xy 0.000 -0.000 39.312
Phonon mode at Γ point (THz)
-0.001
-0.001
0.001
12.381
25.642
25.642

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-676