I4O2Ta2

MatHub2d-1590-I4O2Ta2

Basic properties

Property Value
Space group (47, 'Pmmm')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.19
Free energy (eV) -46.877
Free energy / atom (eV) -5.860

Lattice Parameters (basic)

a, b, c (Å): 3.896 7.472 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.919 7.540 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

I4O2Ta2
Property Value
Band gap 1.19 eV
E-fermi -2.691 eV
Vacuum level 2.099 eV
VBM -2.938 eV
CBM -1.747 eV
Work function 4.790 eV
Direct gap No

Density of States (DOS)

I4O2Ta2



Electronic band structure with SOC (PBE+SOC)

I4O2Ta2
Property Value
Band gap 1.13 eV
E-fermi -2.587 eV
VBM -2.898 eV
CBM -1.769 eV
Free energy (eV) -48.753
Free energy / atom (eV) -6.094

Vacuum potential

I4O2Ta2
Property Value
Band gap 1.19 eV
E-fermi -2.691 eV
Vacuum level 2.099 eV
VBM -2.938 eV
CBM -1.747 eV
Work function 4.790 eV

Elastic constant

Cij (N/m) xx yy xy
xx 241.429 1.925 -0.000
yy 1.925 68.570 0.000
xy -0.000 0.000 15.836
Phonon mode at Γ point (THz)
-0.058
-0.056
-0.022
1.645
1.662
1.764
1.981
2.033
2.268
2.911
2.913
3.252
3.632
3.737
3.801
4.422
4.945
5.715
6.944
7.094
8.169
8.198
10.110
10.216

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-6160