Br2O2Yb2

MatHub2d-1747-Br2O2Yb2

Basic properties

Property Value
Space group (129, 'P4/nmm')
Crystal system square
Magnetic Yes
Band gap (PBE) (eV) 0.00
Free energy (eV) -28.103
Free energy / atom (eV) -4.684

Lattice Parameters (basic)

a, b, c (Å): 3.652 3.652 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 3.668 3.668 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Br2O2Yb2
Property Value
Band gap 0.00 eV
E-fermi -5.114 eV
Vacuum level 2.107 eV
VBM -5.115 eV
CBM -5.114 eV
Work function 7.221 eV
Direct gap No

Density of States (DOS)

Br2O2Yb2



Vacuum potential

Br2O2Yb2
Property Value
Band gap 0.00 eV
E-fermi -5.114 eV
Vacuum level 2.107 eV
VBM -5.115 eV
CBM -5.114 eV
Work function 7.221 eV

Elastic constant

Cij (N/m) xx yy xy
xx 47.429 28.007 0.000
yy 28.007 47.429 -0.000
xy 0.000 -0.000 -15.110
Phonon mode at Γ point (THz)
-0.005
-0.005
0.000
1.715
1.715
2.274
2.274
2.452
2.710
2.731
2.731
3.049
9.224
9.224
10.906
11.602
11.602
11.621

Other Properties

Property Value
from where JVASP-28093