H8N2O8Tc2

MatHub3d-52168-H8N2O8Tc2

Basic properties

Property Value
Space group (88, "'I4_1/a'")
Magnetic False
Band gap (PBE) (eV) 3.66
Total energy (eV) -118.527
Total energy / atom (eV) -5.926

Lattice Parameters(from the source)

a, b, c (Å): 5.740 5.740 13.120
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(computed)

a, b, c (Å): 8.200 8.200 8.200
α, β, γ(°): 139.0 139.0 59.0

Deformation Potential

n_type (eV): -4.669
p_type (eV): 0.292

Energy and volume

H8N2O8Tc2
.
Property Value
Bulk-modulus 116.276 GPa

Density of States (DOS)







Electronic band structure (PBE)

H8N2O8Tc2
  
Property Value
Band gap 3.66 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 2.00

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 19.05524
Eband_CBM -19.15792

Data source

Property Value
Source icsd-10429-H8N2O8Tc2