Structure info | |
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Layer group | cm2m |
Layer group number | 35 |
Structure origin | Lyngby22_CDVAE |
Stability | |
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Energy above convex hull [eV/atom] | 0.511 |
Heat of formation [eV/atom] | -1.071 |
Dynamically stable | Unknown |
Basic properties | |
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Symmetries | |
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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 | |
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Formula | OCl2Nb2 |
Stoichiometry | AB2C2 |
Number of atoms | 5 |
Unit cell area [Å2] | 16.994 |
Thickness [Å] | 4.129 |
OCl2Nb2 (1OCl2Nb2-1) | |
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Heat of formation [eV/atom] | -1.07 |
Energy above convex hull [eV/atom] | 0.51 |
Monolayers from C2DB | |
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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 |
Miscellaneous details | |
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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 | |
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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 |