Structure info
Layer group cm2m
Layer group number 35
Structure origin Lyngby22_CDVAE
Stability
Energy above convex hull [eV/atom] 0.511
Heat of formation [eV/atom] -1.071
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.141 -0.186 0.000 Yes
2 -0.419 4.123 0.000 Yes
3 0.000 -0.000 18.400 No
Lengths [Å] 4.145 4.144 18.400
Angles [°] 90.000 90.000 98.386

Symmetries
2D Bravais type Centered rectangular (oc)
Layer group number 35
Layer group cm2m
Space group number (bulk in AA-stacking) 38
Space group (bulk in AA-stacking) Amm2
Point group mm2
Inversion symmetry No
Structure data
Formula OCl2Nb2
Stoichiometry AB2C2
Number of atoms 5
Unit cell area [Å2] 16.994
Thickness [Å] 4.129

OCl2Nb2 (1OCl2Nb2-1)
Heat of formation [eV/atom] -1.07
Energy above convex hull [eV/atom] 0.51
Monolayers from C2DB
Nb4O8 (4NbO2-1) -2.42 eV/atom
Nb2O4 (2NbO2-1) -2.38 eV/atom
NbO2 (1NbO2-1) -2.37 eV/atom
NbO2 (1NbO2-2) -2.35 eV/atom
Cl2Nb2O4 (2ClNbO2-1) -2.32 eV/atom
NbO2 (1NbO2-3) -2.20 eV/atom
Cl2Nb2O3 (1Cl2Nb2O3-1) -2.09 eV/atom
Nb2O6 (2NbO3-1) -2.07 eV/atom
Nb2O2Cl4 (2NbOCl2-1) -1.90 eV/atom
Cl2Nb2O2 (2ClNbO-1) -1.86 eV/atom
Nb4O12 (4NbO3-1) -1.83 eV/atom
Nb2O2 (2NbO-1) -1.53 eV/atom
ONb3Cl7 (1ONb3Cl7-1) -1.49 eV/atom
Nb2Cl4O4 (2NbCl2O2-1) -1.40 eV/atom
Nb3Cl8 (1Nb3Cl8-1) -1.35 eV/atom
Nb2O2 (2NbO-2) -1.30 eV/atom
Nb2Cl6 (2NbCl3-1) -1.22 eV/atom
Nb2Cl6 (2NbCl3-2) -1.19 eV/atom
NbCl4 (1NbCl4-1) -1.16 eV/atom
Nb2Cl4 (2NbCl2-1) -1.13 eV/atom
OCl2Nb2, (1OCl2Nb2-1) -1.07 eV/atom
NbCl2 (1NbCl2-1) -1.06 eV/atom
Nb2O2 (2NbO-3) -1.02 eV/atom
NbCl2 (1NbCl2-2) -0.96 eV/atom
NbCl2 (1NbCl2-3) -0.76 eV/atom
Cl2Nb2 (2ClNb-1) -0.17 eV/atom
Cl2Nb2 (2ClNb-2) -0.10 eV/atom
Bulk crystals from OQMD123
Nb2O5 -2.77 eV/atom
Nb8O16 -2.64 eV/atom
Nb3O3 -2.08 eV/atom
Cl20Nb12O8 -1.75 eV/atom
Cl12Nb4O4 -1.73 eV/atom
Cl16Nb6 -1.33 eV/atom
Cl8Nb2 -1.32 eV/atom
Cl28Nb12 -1.31 eV/atom
Cl30Nb6 -1.30 eV/atom
Cl4 0.00 eV/atom
Nb 0.00 eV/atom
O8 0.00 eV/atom
Cl8O16 0.13 eV/atom

Miscellaneous details
Unique ID 1OCl2Nb2-1
Number of atoms 5
Number of species 3
Formula OCl2Nb2
Reduced formula OCl2Nb2
Stoichiometry AB2C2
Unit cell area [Å2] 16.994
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB2C2/OCl2Nb2/OCl2Nb2-b35d7840a9fd
Old uid OCl2Nb2-18e012a2dda4
Space group (bulk in AA-stacking) Amm2
Space group number (bulk in AA-stacking) 38
Miscellaneous details
Point group mm2
Inversion symmetry No
Layer group number 35
Layer group cm2m
2D Bravais type Centered rectangular (oc)
Thickness [Å] 4.129
Structure origin Lyngby22_CDVAE
Dynamically stable Unknown
Energy [eV] -34.704
Energy above convex hull [eV/atom] 0.511
Heat of formation [eV/atom] -1.071
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web