Structure info
Layer group p4/nmm
Layer group number 64
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.979
Heat of formation [eV/atom] -0.526
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 3.545 -0.000 0.000 Yes
2 -0.000 3.545 0.000 Yes
3 -0.000 0.000 17.540 No
Lengths [Å] 3.545 3.545 17.540
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 64
Layer group p4/nmm
Space group number (bulk in AA-stacking) 129
Space group (bulk in AA-stacking) P4/nmm
Point group 4/mmm
Inversion symmetry Yes
Structure data
Formula Mo2O2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 12.564
Thickness [Å] 2.518

Mo2O2 (2MoO-3)
Heat of formation [eV/atom] -0.53
Energy above convex hull [eV/atom] 0.98
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

materials/AB/2MoO/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -2.06

Cij (N/m) xx yy xy
xx 84.07 176.70 -0.00
yy 176.70 84.07 -0.00
xy 0.00 0.00 202.79
Stiffness tensor eigenvalues
Eigenvalue 0 -92.63 N/m
Eigenvalue 1 202.79 N/m
Eigenvalue 2 260.78 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -5.048
DOS BZ

materials/AB/2MoO/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Mo 1.02
1 Mo 1.02
2 O -1.02
3 O -1.02

materials/AB/2MoO/3/rpa-pol-x.png materials/AB/2MoO/3/rpa-pol-z.png
materials/AB/2MoO/3/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 8.972
Interband polarizability (y) [Å] 9.130
Interband polarizability (z) [Å] 0.541
Plasma frequency (x) [eV Å0.5] 9.806
Plasma frequency (y) [eV Å0.5] 9.822

Miscellaneous details
Unique ID 2MoO-3
Number of atoms 4
Number of species 2
Formula Mo2O2
Reduced formula MoO
Stoichiometry AB
Unit cell area [Å2] 12.564
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/MoO/Mo2O2-7193bb54ea3c
Old uid Mo2O2-7193bb54ea3c
Space group (bulk in AA-stacking) P4/nmm
Space group number (bulk in AA-stacking) 129
Point group 4/mmm
Inversion symmetry Yes
Layer group number 64
Layer group p4/nmm
2D Bravais type Square (tp)
Thickness [Å] 2.518
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] 3.557
Fermi level wrt. vacuum (PBE) [eV] -5.048
minhessianeig -2.059
Dynamically stable No
Interband polarizability (x) [Å] 8.972
Interband polarizability (y) [Å] 9.130
Interband polarizability (z) [Å] 0.541
Plasma frequency (x) [eV Å0.5] 9.806
Plasma frequency (y) [eV Å0.5] 9.822
Energy [eV] -34.758
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] 0.979
Heat of formation [eV/atom] -0.526
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web