Overview: NbCl₄

Structure info
Layer group	p4/mmm
Layer group number	61
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.159
Heat of formation [eV/atom]	-1.160
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.919	0.000	0.000	Yes
2	0.000	4.919	0.000	Yes
3	0.000	0.000	33.705	No

Lengths [Å]	4.919	4.919	33.705
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	61
Layer group	p4/mmm
Space group number (bulk in AA-stacking)	123
Space group (bulk in AA-stacking)	P4/mmm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	NbCl4
Stoichiometry	AB4
Number of atoms	5
Unit cell area [Å2]	24.193
Thickness [Å]	4.638

Convex hull

NbCl4 (1NbCl4-1)
Heat of formation [eV/atom]	-1.16
Energy above convex hull [eV/atom]	0.16

Monolayers from C2DB
Nb3Cl8 (1Nb3Cl8-1)	-1.35 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
NbCl2 (1NbCl2-1)	-1.06 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
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

Miscellaneous

Miscellaneous details
Unique ID	1NbCl4-1
Number of atoms	5
Number of species	2
Formula	NbCl4
Reduced formula	NbCl4
Stoichiometry	AB4
Unit cell area [Å2]	24.193
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB4/NbCl4/NbCl4-4a1331ff08b8
Old uid	NbCl4-e88b08d13101
Space group (bulk in AA-stacking)	P4/mmm
Space group number (bulk in AA-stacking)	123

Miscellaneous details
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	61
Layer group	p4/mmm
2D Bravais type	Square (tp)
Thickness [Å]	4.638
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-23.269
Energy above convex hull [eV/atom]	0.159
Heat of formation [eV/atom]	-1.160