Cl2O2Ru2

MatHub2d-1379-Cl2O2Ru2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic Yes
Band gap (PBE) (eV) 0.87
Free energy (eV) -30.257
Free energy / atom (eV) -5.043

Lattice Parameters (basic)

a, b, c (Å): 3.431 3.810 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.383 4.020 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Cl2O2Ru2
Property Value
Band gap 0.87 eV
E-fermi -3.117 eV
Vacuum level 2.441 eV
VBM -3.445 eV
CBM -2.579 eV
Work function 5.558 eV
Direct gap No

Density of States (DOS)

Cl2O2Ru2



Electronic band structure with SOC (PBE+SOC)

Cl2O2Ru2
Property Value
Band gap 0.93 eV
E-fermi -3.163 eV
VBM -3.516 eV
CBM -2.583 eV
Free energy (eV) -30.601
Free energy / atom (eV) -5.100

Vacuum potential

Cl2O2Ru2
Property Value
Band gap 0.87 eV
E-fermi -3.117 eV
Vacuum level 2.441 eV
VBM -3.445 eV
CBM -2.579 eV
Work function 5.558 eV

Elastic constant

Cij (N/m) xx yy xy
xx 93.432 20.555 0.000
yy 20.555 106.468 0.000
xy 0.000 0.000 -12.048
Phonon mode at Γ point (THz)
-4.587
-0.020
-0.009
-0.001
1.841
3.289
3.577
3.818
6.463
7.088
7.755
7.817
8.280
8.403
10.451
10.795
11.106
12.641

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-330