I2Mn1

MatHub2d-702-I2Mn1

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -12.342
Free energy / atom (eV) -4.114

Lattice Parameters (basic)

a, b, c (Å): 4.166 4.166 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.220 4.220 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

I2Mn1
Property Value
Band gap 0.00 eV
E-fermi -3.733 eV
Vacuum level 1.999 eV
VBM -4.072 eV
CBM -1.298 eV
Work function 5.732 eV
Direct gap No

Density of States (DOS)

I2Mn1



Electronic band structure with SOC (PBE+SOC)

I2Mn1
Property Value
Band gap 2.55 eV
E-fermi -3.521 eV
VBM -3.842 eV
CBM -1.291 eV
Free energy (eV) -12.612
Free energy / atom (eV) -4.204

Vacuum potential

I2Mn1
Property Value
Band gap 0.00 eV
E-fermi -3.733 eV
Vacuum level 1.999 eV
VBM -4.072 eV
CBM -1.298 eV
Work function 5.732 eV

Elastic constant

Cij (N/m) xx yy xy
xx 19.868 11.002 0.000
yy 11.002 19.868 -0.000
xy 0.000 -0.000 4.433
Phonon mode at Γ point (THz)
-0.045
-0.045
-0.032
1.147
1.147
2.259
2.429
2.429
2.514

Other Properties

Property Value
from where c2db-899