Overview: Nb₃Cl₈

Structure info
Layer group	p3m1
Layer group number	69
Structure origin	exfoliated02-21
ICSD id of parent bulk structure	ICSD 408645

Stability
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.345
Dynamically stable	Yes

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.206
Band gap (HSE06) [eV]	0.912

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.802	0.000	0.000	Yes
2	-3.401	5.891	0.000	Yes
3	-0.000	-0.000	33.457	No

Lengths [Å]	6.802	6.802	33.457
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	69
Layer group	p3m1
Space group number (bulk in AA-stacking)	156
Space group (bulk in AA-stacking)	P3m1
Point group	3m
Inversion symmetry	No

Structure data
Formula	Nb3Cl8
Stoichiometry	A3B8
Number of atoms	11
Unit cell area [Å2]	40.069
Thickness [Å]	3.469

Stability

Convex hull

Nb3Cl8 (1Nb3Cl8-1)
Heat of formation [eV/atom]	-1.35
Energy above convex hull [eV/atom]	0.00

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
Cl2Nb2 (2ClNb-1)	-0.17 eV/atom
Cl2Nb2 (2ClNb-2)	-0.10 eV/atom

Bulk crystals from OQMD123
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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.00

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	59.75	15.91	-0.02
yy	15.70	59.74	-0.02
xy	-0.00	-0.00	44.30

Stiffness tensor eigenvalues
Eigenvalue 0	43.94 N/m
Eigenvalue 1	44.30 N/m
Eigenvalue 2	75.55 N/m

Basic magnetic properties

Property	Value
Total magnetic moment [μB]	0.945
Magnetic anisotropy energy, xz [meV/unit cell]	0.110
Magnetic anisotropy energy, yz [meV/unit cell]	0.110

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Nb	0.207	-0.011
1	Nb	0.207	-0.010
2	Nb	0.207	-0.011
3	Cl	-0.002	0.001
4	Cl	-0.002	0.000
5	Cl	0.004	0.000
6	Cl	0.004	0.000
7	Cl	0.017	0.003
8	Cl	0.017	0.001
9	Cl	0.017	0.001
10	Cl	0.004	0.001

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.206
Direct band gap (PBE)	0.391
Valence band maximum wrt. vacuum (PBE)	-4.687
Conduction band minimum wrt. vacuum (PBE)	-4.480

Electronic band structure (HSE06@PBE)

Key values [eV]
Band gap (HSE06)	0.912
Direct band gap (HSE06)	1.138
Valence band maximum wrt. vacuum (HSE06)	-4.803
Conduction band minimum wrt. vacuum (HSE06)	-3.891

Effective masses

Property (VBM)	Value
Min eff. mass	2.78 m0
Max eff. mass	2.82 m0
DOS eff. mass	2.80 m0
Crystal coordinates	[0.020, 0.000]
Warping parameter	-0.000
Barrier height	> 5.9 meV
Distance to barrier	> 0.0106 Å-1

Property (CBM)	Value
Min eff. mass	1.92 m0
Max eff. mass	2.88 m0
DOS eff. mass	2.35 m0
Crystal coordinates	[0.495, 0.001]
Warping parameter	0.001
Barrier height	> 5.9 meV
Distance to barrier	> 0.0107 Å-1

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Nb	1.53
1	Nb	1.53
2	Nb	1.54
3	Cl	-0.55
4	Cl	-0.61
5	Cl	-0.60
6	Cl	-0.60
7	Cl	-0.55
8	Cl	-0.55
9	Cl	-0.55
10	Cl	-0.60

Miscellaneous

Miscellaneous details
Unique ID	1Nb3Cl8-1
Number of atoms	11
Number of species	2
Formula	Nb3Cl8
Reduced formula	Nb3Cl8
Stoichiometry	A3B8
Unit cell area [Å2]	40.069
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Nb6Cl16
Old uid	Nb3Cl8-51c6e4d2bd8d
Space group (bulk in AA-stacking)	P3m1
Space group number (bulk in AA-stacking)	156
Point group	3m
Inversion symmetry	No
Layer group number	69
Layer group	p3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.469
Structure origin	exfoliated02-21
Band gap (PBE) [eV]	0.206
Direct band gap (PBE) [eV]	0.391
gap_dir_nosoc	0.408

Miscellaneous details
Vacuum level [eV]	1.898
Fermi level wrt. vacuum (PBE) [eV]	-4.584
Valence band maximum wrt. vacuum (PBE) [eV]	-4.687
Conduction band minimum wrt. vacuum (PBE) [eV]	-4.480
minhessianeig	-0.000
Dynamically stable	Yes
Band gap (HSE06) [eV]	0.912
Direct band gap (HSE06) [eV]	1.138
Fermi level wrt. vacuum (HSE) [eV]	-4.347
Valence band maximum wrt. vacuum (HSE06) [eV]	-4.803
Conduction band minimum wrt. vacuum (HSE06) [eV]	-3.891
Energy [eV]	-60.058
ICSD id of parent bulk structure	ICSD 408645
Magnetic	Yes
Total magnetic moment [μB]	0.945
Spin axis	x
Magnetic anisotropy energy, xz [meV/unit cell]	0.110
Magnetic anisotropy energy, yz [meV/unit cell]	0.110
Energy above convex hull [eV/atom]	0.000
Heat of formation [eV/atom]	-1.345