Fe1O1

MatHub2d-1772-Fe1O1

Basic properties

Property Value
Space group (123, 'P4/mmm')
Crystal system square
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -13.176
Free energy / atom (eV) -6.588

Lattice Parameters (basic)

a, b, c (Å): 2.817 2.817 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 2.870 2.870 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Fe1O1
Property Value
Band gap 0.00 eV
E-fermi -3.133 eV
Vacuum level 0.994 eV
VBM -3.381 eV
CBM -2.559 eV
Work function 4.127 eV
Direct gap No

Density of States (DOS)

Fe1O1



Electronic band structure with SOC (PBE+SOC)

Fe1O1
Property Value
Band gap 0.82 eV
E-fermi -3.083 eV
VBM -3.384 eV
CBM -2.562 eV
Free energy (eV) -13.182
Free energy / atom (eV) -6.591

Vacuum potential

Fe1O1
Property Value
Band gap 0.00 eV
E-fermi -3.133 eV
Vacuum level 0.994 eV
VBM -3.381 eV
CBM -2.559 eV
Work function 4.127 eV

Elastic constant

Cij (N/m) xx yy xy
xx 53.632 57.068 0.000
yy 57.068 53.632 0.000
xy 0.000 0.000 0.686
Phonon mode at Γ point (THz)
-7.579
-7.579
-0.001
0.014
0.014
7.495

Other Properties

Property Value
from where c2db-749