Ho2I2O2

MatHub2d-1791-Ho2I2O2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic No
Band gap (PBE) (eV) 3.55
Free energy (eV) -38.452
Free energy / atom (eV) -6.409

Lattice Parameters (basic)

a, b, c (Å): 3.906 3.906 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.922 3.922 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Ho2I2O2
Property Value
Band gap 3.55 eV
E-fermi -3.153 eV
Vacuum level 2.814 eV
VBM -3.390 eV
CBM 0.159 eV
Work function 5.968 eV
Direct gap No

Density of States (DOS)

Ho2I2O2



Electronic band structure with SOC (PBE+SOC)

Ho2I2O2
Property Value
Band gap 3.33 eV
E-fermi -2.913 eV
VBM -3.240 eV
CBM 0.091 eV
Free energy (eV) -39.244
Free energy / atom (eV) -6.541

Vacuum potential

Ho2I2O2
Property Value
Band gap 3.55 eV
E-fermi -3.153 eV
Vacuum level 2.814 eV
VBM -3.390 eV
CBM 0.159 eV
Work function 5.968 eV

Elastic constant

Cij (N/m) xx yy xy
xx 117.677 22.984 -0.000
yy 22.984 117.677 0.000
xy -0.000 0.000 40.068
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.002
1.245
1.245
1.559
1.559
2.524
3.407
3.407
3.484
5.246
10.408
10.408
10.819
15.123
15.123
15.991

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28173