C1Cl2Lu2

MatHub2d-267-C1Cl2Lu2

Basic properties

Property Value
Space group (164, 'P-3m1')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 1.08
Free energy (eV) -29.721
Free energy / atom (eV) -5.944

Lattice Parameters (basic)

a, b, c (Å): 3.591 3.591 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 3.608 3.608 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

C1Cl2Lu2
Property Value
Band gap 1.08 eV
E-fermi -2.927 eV
Vacuum level 2.449 eV
VBM -3.211 eV
CBM -2.130 eV
Work function 5.375 eV
Direct gap No

Density of States (DOS)

C1Cl2Lu2



Electronic band structure with SOC (PBE+SOC)

C1Cl2Lu2
Property Value
Band gap 1.06 eV
E-fermi -2.878 eV
VBM -3.207 eV
CBM -2.143 eV
Free energy (eV) -30.365
Free energy / atom (eV) -6.073

Vacuum potential

C1Cl2Lu2
Property Value
Band gap 1.08 eV
E-fermi -2.927 eV
Vacuum level 2.449 eV
VBM -3.211 eV
CBM -2.130 eV
Work function 5.375 eV

Elastic constant

Cij (N/m) xx yy xy
xx 138.166 29.560 -0.000
yy 29.560 138.166 -0.000
xy -0.000 -0.000 54.303
Phonon mode at Γ point (THz)
-0.004
-0.004
-0.001
2.628
2.628
3.905
3.905
4.309
4.309
4.379
7.511
7.876
10.039
10.039
16.953

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where JVASP-28089