Ag1Br1

MatHub3d-180-Ag1Br1

Basic properties

Property Value
Space group (123, "'P4/mmm'")
Magnetic False
Band gap (PBE) (eV) 0.66
Total energy (eV) -3.238
Total energy / atom (eV) -1.619

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 4.290 4.290 4.040
α, β, γ(°): 90.0 90.0 90.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 3.600 3.600 3.600
α, β, γ(°): 90.0 90.0 90.0

Deformation Potential

n_type (eV): -4.241
p_type (eV): -3.839

Energy and volume

Ag1Br1
.
Property Value
Bulk-modulus 37.459 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1Br1
  
Property Value
Band gap 0.66 eV
Band degeneracy(CBM) 1.00
Band degeneracy(VBM) 4.00

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 -5.47328
Eband_CBM -0.11717

Data source

Property Value
Source icsd-31109-Ag1Br1