Ag1C2Li1

MatHub3d-187-Ag1C2Li1

Basic properties

Property Value
Space group (187, "'P-6m2'")
Magnetic False
Band gap (PBE) (eV) 1.96
Total energy (eV) -19.761
Total energy / atom (eV) -4.940

Lattice Parameters(conventional cell, from the source)

a, b, c (Å): 3.840 3.840 5.360
α, β, γ(°): 90.0 90.0 120.0

Lattice Parameters(conventional cell, relaxed)

a, b, c (Å): 3.850 3.850 5.350
α, β, γ(°): 90.0 90.0 120.0

Deformation Potential

n_type (eV): 3.534
p_type (eV): 0.288

Energy and volume

Ag1C2Li1
.
Property Value
Bulk-modulus 66.655 GPa

Density of States (DOS)







Electronic band structure (PBE)

Ag1C2Li1
  
Property Value
Band gap 1.96 eV
Band degeneracy(CBM) 3.00
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 -0.38166
Eband_CBM -1.83187

Data source

Property Value
Source mp-571454-Ag1C2Li1