H2Sn2

MatHub2d-662-H2Sn2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 0.55
Free energy (eV) -13.688
Free energy / atom (eV) -3.422

Lattice Parameters (basic)

a, b, c (Å): 4.706 4.706 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.677 4.677 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

H2Sn2
Property Value
Band gap 0.55 eV
E-fermi -3.538 eV
Vacuum level 1.208 eV
VBM -3.750 eV
CBM -3.200 eV
Work function 4.746 eV
Direct gap Yes

Density of States (DOS)

H2Sn2



Electronic band structure with SOC (PBE+SOC)

H2Sn2
Property Value
Band gap 0.34 eV
E-fermi -3.369 eV
VBM -3.540 eV
CBM -3.198 eV
Free energy (eV) -13.797
Free energy / atom (eV) -3.449

Vacuum potential

H2Sn2
Property Value
Band gap 0.55 eV
E-fermi -3.538 eV
Vacuum level 1.208 eV
VBM -3.750 eV
CBM -3.200 eV
Work function 4.746 eV

Elastic constant

Cij (N/m) xx yy xy
xx 30.074 9.023 -0.000
yy 9.023 30.074 0.000
xy -0.000 0.000 10.526
Phonon mode at Γ point (THz)
-0.050
-0.050
-0.008
4.101
5.782
5.782
9.762
9.762
15.600
15.600
55.180
55.861

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1970