O1Sn1

MatHub2d-890-O1Sn1

Basic properties

Property Value
Space group (156, 'P3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.49
Free energy (eV) -10.873
Free energy / atom (eV) -5.437

Lattice Parameters (basic)

a, b, c (Å): 3.343 3.343 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.296 3.296 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O1Sn1
Property Value
Band gap 1.49 eV
E-fermi -4.048 eV
Vacuum level 1.199 eV
VBM -4.364 eV
CBM -2.878 eV
Work function 5.247 eV
Direct gap No

Density of States (DOS)

O1Sn1



Electronic band structure with SOC (PBE+SOC)

O1Sn1
Property Value
Band gap 1.48 eV
E-fermi -4.013 eV
VBM -4.285 eV
CBM -2.803 eV
Free energy (eV) -10.915
Free energy / atom (eV) -5.457

Vacuum potential

O1Sn1
Property Value
Band gap 1.49 eV
E-fermi -4.048 eV
Vacuum level 1.199 eV
VBM -4.364 eV
CBM -2.878 eV
Work function 5.247 eV

Elastic constant

Cij (N/m) xx yy xy
xx 41.866 15.690 0.000
yy 15.690 41.866 -0.000
xy 0.000 -0.000 13.088
Phonon mode at Γ point (THz)
-0.013
-0.001
-0.001
10.476
10.476
14.117

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-702