Fe1H6Mg2

MatHub3d-45802-Fe1H6Mg2

Basic properties

Property Value
Space group (225, "'Fm-3m'")
Magnetic False
Band gap (PBE) (eV) 3.25
Total energy (eV) -29.756
Total energy / atom (eV) -3.306

Lattice Parameters(from the source)

a, b, c (Å): 6.450 6.450 6.450
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 4.500 4.500 4.500
α, β, γ(°): 60.0 60.0 60.0

Deformation Potential

n_type (eV): -4.851
p_type (eV): -4.125

Energy and volume

Fe1H6Mg2
.
Property Value
Bulk-modulus 101.915 GPa

Density of States (DOS)







Electronic band structure (PBE)

Fe1H6Mg2
  
Property Value
Band gap 3.25 eV
Band degeneracy(CBM) 3.00
Band degeneracy(VBM) 6.00

Electric transport properties

n-type Seebeck coefficient (700K)



p-type Seebeck coefficient (700K)
n-type conductivity (700K)



p-type conductivity (700K)
n-type power factor (700K)



p-type power factor (700K)

Bonding information







Eband_VBM -8.54212
Eband_CBM -15.49555

Data source

Property Value
Source icsd-107500-Fe1H6Mg2