As1Na3

MatHub2d-46-As1Na3

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.29
Free energy (eV) -9.495
Free energy / atom (eV) -2.374

Lattice Parameters (basic)

a, b, c (Å): 4.877 4.877 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.908 4.908 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

As1Na3
Property Value
Band gap 0.29 eV
E-fermi -1.736 eV
Vacuum level 0.570 eV
VBM -1.889 eV
CBM -1.595 eV
Work function 2.306 eV
Direct gap Yes

Density of States (DOS)

As1Na3



Electronic band structure with SOC (PBE+SOC)

As1Na3
Property Value
Band gap 0.21 eV
E-fermi -1.694 eV
VBM -1.801 eV
CBM -1.588 eV
Free energy (eV) -9.509
Free energy / atom (eV) -2.377

Vacuum potential

As1Na3
Property Value
Band gap 0.29 eV
E-fermi -1.736 eV
Vacuum level 0.570 eV
VBM -1.889 eV
CBM -1.595 eV
Work function 2.306 eV

Elastic constant

Cij (N/m) xx yy xy
xx 26.747 11.982 -0.000
yy 11.982 26.747 0.000
xy -0.000 0.000 7.382
Phonon mode at Γ point (THz)
-0.030
-0.017
-0.017
2.810
2.810
2.901
3.715
3.793
3.793
5.599
7.034
7.034

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 25.92 26.67 -3.33 -2.73 -24.38 -37.22
electron -2.13 -1.73 964.39 1494.94

Phonon dispersion

As1Na3

Other Properties

Property Value
from where JVASP-6856