Cl2Sr1

MatHub2d-448-Cl2Sr1

Basic properties

Property Value
Space group (187, 'P-6m2')
Crystal system hexagonal
Magnetic No
Band gap (PBE) (eV) 4.96
Free energy (eV) -12.196
Free energy / atom (eV) -4.065

Lattice Parameters (basic)

a, b, c (Å): 4.224 4.224 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 4.224 4.224 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl2Sr1
Property Value
Band gap 4.96 eV
E-fermi -6.293 eV
Vacuum level 1.464 eV
VBM -6.592 eV
CBM -1.630 eV
Work function 7.757 eV
Direct gap No

Density of States (DOS)

Cl2Sr1



Electronic band structure with SOC (PBE+SOC)

Cl2Sr1
Property Value
Band gap 4.96 eV
E-fermi -6.259 eV
VBM -6.598 eV
CBM -1.641 eV
Free energy (eV) -12.286
Free energy / atom (eV) -4.095

Vacuum potential

Cl2Sr1
Property Value
Band gap 4.96 eV
E-fermi -6.293 eV
Vacuum level 1.464 eV
VBM -6.592 eV
CBM -1.630 eV
Work function 7.757 eV

Elastic constant

Cij (N/m) xx yy xy
xx 25.490 11.852 0.000
yy 11.852 25.490 0.000
xy 0.000 0.000 6.819
Phonon mode at Γ point (THz)
-0.002
-0.002
0.001
2.753
2.753
4.529
4.529
6.429
6.744

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Elastic modulus and Deformation potential

Carrier type C2D (N/m) Edef (eV) μ (cm2V-1s-1)
x y x y x y
hole 24.96 25.04 3.29 3.19 -0.14 -0.15
electron -1.56 -1.54 78.53 81.00

Other Properties

Property Value
from where c2db-1063