Cl4Mn2

MatHub2d-1422-Cl4Mn2

Basic properties

Property Value
Space group (10, 'P2/m')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 2.54
Free energy (eV) -24.373
Free energy / atom (eV) -4.062

Lattice Parameters (basic)

a, b, c (Å): 6.205 3.570 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.275 3.620 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl4Mn2
Property Value
Band gap 2.54 eV
E-fermi -4.288 eV
Vacuum level 1.920 eV
VBM -4.676 eV
CBM -2.141 eV
Work function 6.208 eV
Direct gap No

Density of States (DOS)

Cl4Mn2



Electronic band structure with SOC (PBE+SOC)

Cl4Mn2
Property Value
Band gap 3.64 eV
E-fermi -4.879 eV
VBM -5.157 eV
CBM -1.521 eV
Free energy (eV) -29.817
Free energy / atom (eV) -4.969

Vacuum potential

Cl4Mn2
Property Value
Band gap 2.54 eV
E-fermi -4.288 eV
Vacuum level 1.920 eV
VBM -4.676 eV
CBM -2.141 eV
Work function 6.208 eV

Elastic constant

Cij (N/m) xx yy xy
xx 33.555 11.259 -0.000
yy 11.259 34.006 -0.000
xy -0.000 -0.000 11.339
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1874