Overview: Nb₂Cl₄O₄

Structure info
Layer group	c2/m11
Layer group number	18
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.467
Heat of formation [eV/atom]	-1.400
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.251	-0.000	0.000	Yes
2	-3.125	5.022	0.000	Yes
3	0.000	0.000	34.079	No

Lengths [Å]	6.251	5.915	34.079
Angles [°]	90.000	90.000	121.898

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	18
Layer group	c2/m11
Space group number (bulk in AA-stacking)	12
Space group (bulk in AA-stacking)	C2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Nb2Cl4O4
Stoichiometry	AB2C2
Number of atoms	10
Unit cell area [Å2]	31.391
Thickness [Å]	3.260

Convex hull

Nb2Cl4O4 (2NbCl2O2-1)
Heat of formation [eV/atom]	-1.40
Energy above convex hull [eV/atom]	0.47

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
Nb2Cl2O4 (2ClNbO2-1)	-2.32 eV/atom
NbO2 (1NbO2-3)	-2.20 eV/atom
Nb2Cl2O3 (1Cl2Nb2O3-1)	-2.09 eV/atom
Nb2O6 (2NbO3-1)	-2.07 eV/atom
Nb2Cl4O2 (2NbOCl2-1)	-1.90 eV/atom
Nb2Cl2O2 (2ClNbO-1)	-1.86 eV/atom
Nb4O12 (4NbO3-1)	-1.83 eV/atom
Nb2O2 (2NbO-1)	-1.53 eV/atom
Nb3Cl7O (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
Nb2Cl2O (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
Nb2Cl2 (2ClNb-1)	-0.17 eV/atom
Nb2Cl2 (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
Nb12Cl20O8	-1.75 eV/atom
Nb4Cl12O4	-1.73 eV/atom
Nb6Cl16	-1.33 eV/atom
Nb2Cl8	-1.32 eV/atom
Nb12Cl28	-1.31 eV/atom
Nb6Cl30	-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	2NbCl2O2-1
Number of atoms	10
Number of species	3
Formula	Nb2Cl4O4
Reduced formula	NbCl2O2
Stoichiometry	AB2C2
Unit cell area [Å2]	31.391
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2C2/NbCl2O2/Nb2Cl4O4-3eaaa3ae8645
Old uid	Nb2Cl4O4-4df76e9e9ebe
Space group (bulk in AA-stacking)	C2/m
Space group number (bulk in AA-stacking)	12

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	18
Layer group	c2/m11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	3.260
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-62.290
Energy above convex hull [eV/atom]	0.467
Heat of formation [eV/atom]	-1.400