Cl6Dy2

MatHub2d-1435-Cl6Dy2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 3.95
Free energy (eV) -38.169
Free energy / atom (eV) -4.771

Lattice Parameters (basic)

a, b, c (Å): 3.771 8.485 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.789 8.567 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl6Dy2
Property Value
Band gap 3.95 eV
E-fermi -5.652 eV
Vacuum level 1.687 eV
VBM -5.877 eV
CBM -1.931 eV
Work function 7.339 eV
Direct gap Yes

Density of States (DOS)

Cl6Dy2



Electronic band structure with SOC (PBE+SOC)

Cl6Dy2
Property Value
Band gap 3.92 eV
E-fermi -5.588 eV
VBM -5.875 eV
CBM -1.955 eV
Free energy (eV) -38.705
Free energy / atom (eV) -4.838

Vacuum potential

Cl6Dy2
Property Value
Band gap 3.95 eV
E-fermi -5.652 eV
Vacuum level 1.687 eV
VBM -5.877 eV
CBM -1.931 eV
Work function 7.339 eV

Elastic constant

Cij (N/m) xx yy xy
xx 53.699 18.951 0.000
yy 18.951 40.041 0.000
xy 0.000 0.000 13.797
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-19551