S6Ti2

MatHub2d-1693-S6Ti2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.77
Free energy (eV) -41.964
Free energy / atom (eV) -5.246

Lattice Parameters (basic)

a, b, c (Å): 3.411 5.019 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.470 5.082 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

S6Ti2
Property Value
Band gap 0.77 eV
E-fermi -1.861 eV
Vacuum level 3.135 eV
VBM -2.241 eV
CBM -1.470 eV
Work function 4.996 eV
Direct gap Yes

Density of States (DOS)

S6Ti2



Electronic band structure with SOC (PBE+SOC)

S6Ti2
Property Value
Band gap 0.77 eV
E-fermi -1.964 eV
VBM -2.242 eV
CBM -1.474 eV
Free energy (eV) -41.980
Free energy / atom (eV) -5.248

Vacuum potential

S6Ti2
Property Value
Band gap 0.77 eV
E-fermi -1.861 eV
Vacuum level 3.135 eV
VBM -2.241 eV
CBM -1.470 eV
Work function 4.996 eV

Elastic constant

Cij (N/m) xx yy xy
xx 124.657 14.542 0.000
yy 14.542 71.669 0.000
xy 0.000 0.000 25.066
Phonon mode at Γ point (THz)
-0.014
-0.003
-0.003
1.709
2.009
2.166
2.749
3.079
3.296
4.469
5.553
5.740
5.746
7.006
7.018
7.719
8.214
8.336
8.382
9.010
10.059
11.123
16.069
16.074

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where sz.tsinghua-107