P2Sn2

MatHub2d-952-P2Sn2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.29
Free energy (eV) -18.423
Free energy / atom (eV) -4.606

Lattice Parameters (basic)

a, b, c (Å): 3.961 3.961 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.921 3.921 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

P2Sn2
Property Value
Band gap 1.29 eV
E-fermi -2.491 eV
Vacuum level 2.825 eV
VBM -2.790 eV
CBM -1.496 eV
Work function 5.316 eV
Direct gap No

Density of States (DOS)

P2Sn2



Electronic band structure with SOC (PBE+SOC)

P2Sn2
Property Value
Band gap 1.29 eV
E-fermi -2.539 eV
VBM -2.798 eV
CBM -1.504 eV
Free energy (eV) -18.525
Free energy / atom (eV) -4.631

Vacuum potential

P2Sn2
Property Value
Band gap 1.29 eV
E-fermi -2.491 eV
Vacuum level 2.825 eV
VBM -2.790 eV
CBM -1.496 eV
Work function 5.316 eV

Elastic constant

Cij (N/m) xx yy xy
xx 83.403 21.357 0.000
yy 21.357 83.403 -0.000
xy 0.000 -0.000 31.023
Phonon mode at Γ point (THz)
-0.013
-0.003
-0.003
1.407
1.407
3.911
8.819
9.025
9.248
9.248
9.257
9.257

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where sz.tsinghua-92