O4Ti2

MatHub2d-1640-O4Ti2

Basic properties

Property Value
Space group (11, 'P2_1/m')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.22
Free energy (eV) -47.158
Free energy / atom (eV) -7.860

Lattice Parameters (basic)

a, b, c (Å): 5.186 2.999 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 5.268 3.041 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

O4Ti2
Property Value
Band gap 3.22 eV
E-fermi -6.179 eV
Vacuum level 1.644 eV
VBM -6.583 eV
CBM -3.359 eV
Work function 7.823 eV
Direct gap No

Density of States (DOS)

O4Ti2



Electronic band structure with SOC (PBE+SOC)

O4Ti2
Property Value
Band gap 3.22 eV
E-fermi -6.182 eV
VBM -6.595 eV
CBM -3.376 eV
Free energy (eV) -47.168
Free energy / atom (eV) -7.861

Vacuum potential

O4Ti2
Property Value
Band gap 3.22 eV
E-fermi -6.179 eV
Vacuum level 1.644 eV
VBM -6.583 eV
CBM -3.359 eV
Work function 7.823 eV

Elastic constant

Cij (N/m) xx yy xy
xx 147.069 36.897 0.000
yy 36.897 148.913 0.000
xy 0.000 0.000 55.760
Phonon mode at Γ point (THz)
-4.449
-3.555
-3.107
-2.831
-0.028
0.122
0.209
6.534
10.732
10.952
12.912
13.676
13.695
14.601
16.368
16.625
17.555
18.220

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1939