Structure info
Layer group pm11
Layer group number 11
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.716
Heat of formation [eV/atom] -0.789
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 2.865 -0.000 0.000 Yes
2 0.000 4.920 0.000 Yes
3 0.000 0.000 17.190 No
Lengths [Å] 2.865 4.920 17.190
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Rectangular (op)
Layer group number 11
Layer group pm11
Space group number (bulk in AA-stacking) 6
Space group (bulk in AA-stacking) Pm
Point group m
Inversion symmetry No
Structure data
Formula Mo2O2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 14.095
Thickness [Å] 2.286

Mo2O2 (2MoO-2)
Heat of formation [eV/atom] -0.79
Energy above convex hull [eV/atom] 0.72
Monolayers from C2DB
Mo2O6 (2MoO3-1) -2.00 eV/atom
Mo2O6 (2MoO3-2) -1.99 eV/atom
MoO2 (1MoO2-1) -1.98 eV/atom
Mo2O4 (2MoO2-1) -1.82 eV/atom
Mo2O5 (1Mo2O5-1) -1.75 eV/atom
MoO2 (1MoO2-2) -1.67 eV/atom
MoO2 (1MoO2-3) -1.47 eV/atom
Mo2O2 (2MoO-1) -1.08 eV/atom
Mo2O2, (2MoO-2) -0.79 eV/atom
Mo2O2 (2MoO-3) -0.53 eV/atom
Bulk crystals from OQMD123
Mo4O8 -2.01 eV/atom
Mo8O24 -2.00 eV/atom
Mo 0.00 eV/atom
O8 0.00 eV/atom

AB/2MoO/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -2.93

Cij (N/m) xx yy xy
xx 109.98 34.62 0.00
yy 35.07 66.98 0.00
xy 0.00 0.00 26.05
Stiffness tensor eigenvalues
Eigenvalue 0 26.05 N/m
Eigenvalue 1 47.54 N/m
Eigenvalue 2 129.43 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.489
DOS BZ

AB/2MoO/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Mo 0.79
1 O -1.00
2 Mo 1.32
3 O -1.11

AB/2MoO/2/rpa-pol-x.png AB/2MoO/2/rpa-pol-z.png
AB/2MoO/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 25.769
Interband polarizability (y) [Å] 23.285
Interband polarizability (z) [Å] 0.528
Plasma frequency (x) [eV Å0.5] 7.252
Plasma frequency (y) [eV Å0.5] 7.803

Miscellaneous details
Unique ID 2MoO-2
Number of atoms 4
Number of species 2
Formula Mo2O2
Reduced formula MoO
Stoichiometry AB
Unit cell area [Å2] 14.095
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/MoO/Mo2O2-5039bdeff218
Old uid Mo2O2-5039bdeff218
Space group (bulk in AA-stacking) Pm
Space group number (bulk in AA-stacking) 6
Point group m
Inversion symmetry No
Layer group number 11
Layer group pm11
2D Bravais type Rectangular (op)
Thickness [Å] 2.286
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.237
Fermi level wrt. vacuum (PBE) [eV] -5.489
minhessianeig -2.931
Dynamically stable No
Interband polarizability (x) [Å] 25.769
Interband polarizability (y) [Å] 23.285
Interband polarizability (z) [Å] 0.528
Plasma frequency (x) [eV Å0.5] 7.252
Plasma frequency (y) [eV Å0.5] 7.803
Energy [eV] -35.809
Magnetic No
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] 0.000
Magnetic anisotropy energy, yz [meV/unit cell] 0.000
Energy above convex hull [eV/atom] 0.716
Heat of formation [eV/atom] -0.789