P2Sn2

MatHub2d-953-P2Sn2

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.39
Free energy (eV) -18.469
Free energy / atom (eV) -4.617

Lattice Parameters (basic)

a, b, c (Å): 3.952 3.952 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.911 3.911 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

P2Sn2
Property Value
Band gap 1.39 eV
E-fermi -2.500 eV
Vacuum level 2.838 eV
VBM -2.809 eV
CBM -1.424 eV
Work function 5.337 eV
Direct gap No

Density of States (DOS)

P2Sn2



Electronic band structure with SOC (PBE+SOC)

P2Sn2
Property Value
Band gap 1.38 eV
E-fermi -2.525 eV
VBM -2.814 eV
CBM -1.433 eV
Free energy (eV) -18.571
Free energy / atom (eV) -4.643

Vacuum potential

P2Sn2
Property Value
Band gap 1.39 eV
E-fermi -2.500 eV
Vacuum level 2.838 eV
VBM -2.809 eV
CBM -1.424 eV
Work function 5.337 eV

Elastic constant

Cij (N/m) xx yy xy
xx 86.280 21.778 -0.000
yy 21.778 86.280 -0.000
xy -0.000 -0.000 32.251
Phonon mode at Γ point (THz)
-0.013
-0.003
-0.003
1.369
1.369
3.925
8.868
9.055
9.266
9.266
9.325
9.325

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where sz.tsinghua-91