Overview: OCl₂Nb₂

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

Repeat: 1234   Download: 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

Crystal structure

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

Stability

Convex hull

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

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