Overview: Cl₂Nb₂O₃

Structure info
Layer group	cm11
Layer group number	13
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.127
Heat of formation [eV/atom]	-2.088
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.624	0.144	0.000	Yes
2	-1.474	3.659	0.000	Yes
3	-0.000	-0.000	19.519	No

Lengths [Å]	5.626	3.944	19.519
Angles [°]	90.000	90.000	110.482

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	13
Layer group	cm11
Space group number (bulk in AA-stacking)	8
Space group (bulk in AA-stacking)	Cm
Point group	m
Inversion symmetry	No

Structure data
Formula	Cl2Nb2O3
Stoichiometry	A2B2C3
Number of atoms	7
Unit cell area [Å2]	20.789
Thickness [Å]	4.519

Stability

Convex hull

Cl2Nb2O3 (1Cl2Nb2O3-1)
Heat of formation [eV/atom]	-2.09
Energy above convex hull [eV/atom]	0.13

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	1Cl2Nb2O3-1
Number of atoms	7
Number of species	3
Formula	Cl2Nb2O3
Reduced formula	Cl2Nb2O3
Stoichiometry	A2B2C3
Unit cell area [Å2]	20.789
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/A2B2C3/Cl2Nb2O3/Cl2Nb2O3-33c44f14425a
Old uid	Cl2Nb2O3-62596a07762e
Space group (bulk in AA-stacking)	Cm
Space group number (bulk in AA-stacking)	8

Miscellaneous details
Point group	m
Inversion symmetry	No
Layer group number	13
Layer group	cm11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	4.519
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-54.210
Energy above convex hull [eV/atom]	0.127
Heat of formation [eV/atom]	-2.088