O1Tl2

MatHub2d-892-O1Tl2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.03
Free energy (eV) -11.123
Free energy / atom (eV) -3.708

Lattice Parameters (basic)

a, b, c (Å): 3.557 3.557 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.596 3.596 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

O1Tl2
Property Value
Band gap 1.03 eV
E-fermi -2.560 eV
Vacuum level 1.841 eV
VBM -2.841 eV
CBM -1.811 eV
Work function 4.402 eV
Direct gap No

Density of States (DOS)

O1Tl2



Electronic band structure with SOC (PBE+SOC)

O1Tl2
Property Value
Band gap 0.95 eV
E-fermi -2.585 eV
VBM -2.898 eV
CBM -1.946 eV
Free energy (eV) -11.556
Free energy / atom (eV) -3.852

Vacuum potential

O1Tl2
Property Value
Band gap 1.03 eV
E-fermi -2.560 eV
Vacuum level 1.841 eV
VBM -2.841 eV
CBM -1.811 eV
Work function 4.402 eV

Elastic constant

Cij (N/m) xx yy xy
xx 29.078 11.067 0.000
yy 11.067 29.078 0.000
xy 0.000 0.000 9.005
Phonon mode at Γ point (THz)
-0.010
-0.010
-0.007
1.157
1.157
2.948
3.203
3.203
11.001

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28013