Overview: Nb₂Cl₆

Structure info
Layer group	p-62m
Layer group number	79
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.152
Heat of formation [eV/atom]	-1.185
Dynamically stable	No

Basic properties
Magnetic	No
Out-of-plane dipole [e Å/unit cell]	-0.000
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.841	-0.000	0.000	Yes
2	-2.920	5.058	0.000	Yes
3	0.000	0.000	18.150	No

Lengths [Å]	5.841	5.841	18.150
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	79
Layer group	p-62m
Space group number (bulk in AA-stacking)	189
Space group (bulk in AA-stacking)	P-62m
Point group	-6m2
Inversion symmetry	No

Structure data
Formula	Nb2Cl6
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	29.542
Thickness [Å]	3.152

Stability

Convex hull

Nb2Cl6 (2NbCl3-2)
Heat of formation [eV/atom]	-1.19
Energy above convex hull [eV/atom]	0.15

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.48

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	25.43	19.58	0.04
yy	20.25	25.26	0.05
xy	-0.00	-0.00	4.33

Stiffness tensor eigenvalues
Eigenvalue 0	4.33 N/m
Eigenvalue 1	5.43 N/m
Eigenvalue 2	45.25 N/m

Electronic bands

Band structure and DOS (PBE)

Properties [eV]
Band gap	0.000
Direct band gap	0.000
Vacuum level shift	-0.000
Fermi level wrt. vacuum	-4.807

Fermi surface

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Nb	1.68
1	Nb	1.68
2	Cl	-0.56
3	Cl	-0.56
4	Cl	-0.56
5	Cl	-0.56
6	Cl	-0.56
7	Cl	-0.56

Optical polarizability

Properties
Interband polarizability (x) [Å]	12.847
Interband polarizability (y) [Å]	12.847
Interband polarizability (z) [Å]	0.339
Plasma frequency (x) [eV Å0.5]	2.410
Plasma frequency (y) [eV Å0.5]	2.410

Miscellaneous

Miscellaneous details
Unique ID	2NbCl3-2
Number of atoms	8
Number of species	2
Formula	Nb2Cl6
Reduced formula	NbCl3
Stoichiometry	AB3
Unit cell area [Å2]	29.542
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/NbCl3/Nb2Cl6-d2b59c212de7
Old uid	Nb2Cl6-d2b59c212de7
Space group (bulk in AA-stacking)	P-62m
Space group number (bulk in AA-stacking)	189
Point group	-6m2
Inversion symmetry	No
Layer group number	79
Layer group	p-62m
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.152
Structure origin	original03-18
Band gap [eV]	0.000
Direct band gap [eV]	0.000

Miscellaneous details
gap_dir_nosoc	0.000
Vacuum level [eV]	3.453
Fermi level wrt. vacuum [eV]	-4.807
Vacuum level shift [eV]	-0.000
Out-of-plane dipole [e Å/unit cell]	-0.000
minhessianeig	-0.479
Dynamically stable	No
Interband polarizability (x) [Å]	12.847
Interband polarizability (y) [Å]	12.847
Interband polarizability (z) [Å]	0.339
Plasma frequency (x) [eV Å0.5]	2.410
Plasma frequency (y) [eV Å0.5]	2.410
Energy [eV]	-40.845
Magnetic	No
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.152
Heat of formation [eV/atom]	-1.185