N2Sn2

MatHub2d-858-N2Sn2

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.51
Free energy (eV) -23.831
Free energy / atom (eV) -5.958

Lattice Parameters (basic)

a, b, c (Å): 3.427 3.427 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.363 3.363 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

N2Sn2
Property Value
Band gap 0.51 eV
E-fermi -2.134 eV
Vacuum level 2.788 eV
VBM -2.389 eV
CBM -1.879 eV
Work function 4.923 eV
Direct gap No

Density of States (DOS)

N2Sn2



Electronic band structure with SOC (PBE+SOC)

N2Sn2
Property Value
Band gap 0.51 eV
E-fermi -2.131 eV
VBM -2.394 eV
CBM -1.883 eV
Free energy (eV) -23.919
Free energy / atom (eV) -5.980

Vacuum potential

N2Sn2
Property Value
Band gap 0.51 eV
E-fermi -2.134 eV
Vacuum level 2.788 eV
VBM -2.389 eV
CBM -1.879 eV
Work function 4.923 eV

Elastic constant

Cij (N/m) xx yy xy
xx 135.930 50.976 -0.000
yy 50.976 135.930 0.000
xy -0.000 0.000 42.477
Phonon mode at Γ point (THz)
-0.004
-0.003
-0.003
1.747
1.747
5.729
10.494
10.494
11.531
18.794
18.794
21.372

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 136.30 136.18 -0.96 -0.71 -3704.86 -6730.52
electron -4.61 -4.35 1277.15 1431.88

Phonon dispersion

N2Sn2

Other Properties

Property Value
from where sz.tsinghua-90