N2Sn2

MatHub2d-857-N2Sn2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.18
Free energy (eV) -23.396
Free energy / atom (eV) -5.849

Lattice Parameters (basic)

a, b, c (Å): 3.429 3.429 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.368 3.368 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

N2Sn2
Property Value
Band gap 0.18 eV
E-fermi -2.936 eV
Vacuum level 2.823 eV
VBM -3.032 eV
CBM -2.848 eV
Work function 5.760 eV
Direct gap No

Density of States (DOS)

N2Sn2



Electronic band structure with SOC (PBE+SOC)

N2Sn2
Property Value
Band gap 0.22 eV
E-fermi -2.943 eV
VBM -3.059 eV
CBM -2.835 eV
Free energy (eV) -23.479
Free energy / atom (eV) -5.870

Vacuum potential

N2Sn2
Property Value
Band gap 0.18 eV
E-fermi -2.936 eV
Vacuum level 2.823 eV
VBM -3.032 eV
CBM -2.848 eV
Work function 5.760 eV

Elastic constant

Cij (N/m) xx yy xy
xx 146.724 52.451 -0.000
yy 52.451 146.724 -0.000
xy -0.000 -0.000 47.136
Phonon mode at Γ point (THz)
-0.004
-0.002
-0.002
1.561
1.561
4.035
11.451
12.187
17.666
17.666
17.727
17.727

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
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