Overview: Zr₉Cl₁₆

Structure info
Layer group	?
Layer group number	-1
Structure origin	Americo23_ic

Stability
Energy above convex hull [eV/atom]	0.165
Heat of formation [eV/atom]	-1.479
Dynamically stable	Unknown

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.799	-0.000	0.000	Yes
2	-3.399	5.888	0.000	Yes
3	-0.000	0.000	25.417	No

Lengths [Å]	6.799	6.799	25.417
Angles [°]	90.000	90.000	120.003

Crystal structure

Symmetries
Layer group number	-1
Layer group	?
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	Zr9Cl16
Stoichiometry	A9B16
Number of atoms	25
Unit cell area [Å2]	40.028
Thickness [Å]	10.540

Stability

Convex hull

Zr9Cl16 (1Zr9Cl16-1)
Heat of formation [eV/atom]	-1.48
Energy above convex hull [eV/atom]	0.17

Monolayers from C2DB
Zr2Cl6 (2ZrCl3-1)	-1.74 eV/atom
Zr2Cl6 (2ZrCl3-2)	-1.71 eV/atom
ZrCl2 (1ZrCl2-1)	-1.71 eV/atom
Zr2Cl4 (2ZrCl2-1)	-1.68 eV/atom
ZrCl2 (1ZrCl2-2)	-1.60 eV/atom
Zr9Cl16, (1Zr9Cl16-1)	-1.48 eV/atom
Zr10Cl16 (2Zr5Cl8-1)	-1.46 eV/atom
Cl2Zr2 (2ClZr-1)	-1.33 eV/atom
Cl2Zr2 (2ClZr-2)	-1.27 eV/atom
ZrCl2 (1ZrCl2-3)	-1.24 eV/atom
Cl12Zr13 (1Cl12Zr13-1)	-1.14 eV/atom
Cl12Zr14 (2Cl6Zr7-1)	-1.03 eV/atom
Cl2Zr2 (2ClZr-3)	-0.74 eV/atom
Cl2Zr2 (2ClZr-4)	-0.58 eV/atom

Bulk crystals from OQMD123
Cl8Zr2	-1.84 eV/atom
Cl6Zr2	-1.79 eV/atom
Cl2Zr	-1.69 eV/atom
Cl2Zr2	-1.31 eV/atom
Cl4	0.00 eV/atom
Zr2	0.00 eV/atom

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	139.20	32.79	0.03
yy	34.68	136.84	0.04
xy	0.03	0.04	105.87

Stiffness tensor eigenvalues
Eigenvalue 0	104.27 N/m
Eigenvalue 1	105.87 N/m
Eigenvalue 2	171.76 N/m

Basic magnetic properties

Total magnetic moment [μB]	2.097
Magnetic anisotropy energy, xz [meV/unit cell]	0.721
Magnetic anisotropy energy, yz [meV/unit cell]	0.721

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Zr	0.023	-0.003
1	Cl	0.000	0.000
2	Cl	0.000	0.000
3	Zr	0.023	-0.003
4	Cl	-0.001	-0.000
5	Cl	-0.000	0.000
6	Zr	0.023	-0.002
7	Cl	0.000	-0.001
8	Cl	0.000	0.000
9	Zr	0.023	-0.002
10	Cl	0.000	0.000
11	Cl	0.000	0.000
12	Zr	-0.014	0.003
13	Cl	0.000	0.000
14	Cl	0.000	0.000
15	Zr	-0.014	0.003
16	Cl	0.000	-0.001
17	Cl	0.000	0.000
18	Zr	0.023	-0.002
19	Cl	-0.001	-0.000
20	Cl	-0.000	0.000
21	Zr	0.023	-0.002
22	Cl	0.000	0.000
23	Cl	0.000	0.000
24	Zr	1.144	-0.064

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-3.342

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	1.30
1	Cl	-0.79
2	Cl	-0.68
3	Zr	1.30
4	Cl	-0.71
5	Cl	-0.68
6	Zr	1.30
7	Cl	-0.79
8	Cl	-0.68
9	Zr	1.30
10	Cl	-0.80
11	Cl	-0.68
12	Zr	1.28
13	Cl	-0.80
14	Cl	-0.68
15	Zr	1.28
16	Cl	-0.79
17	Cl	-0.68
18	Zr	1.30
19	Cl	-0.71
20	Cl	-0.68
21	Zr	1.30
22	Cl	-0.80
23	Cl	-0.68
24	Zr	1.32

Miscellaneous

Miscellaneous details
Unique ID	1Zr9Cl16-1
Number of atoms	25
Number of species	2
Formula	Zr9Cl16
Reduced formula	Zr9Cl16
Stoichiometry	A9B16
Unit cell area [Å2]	40.028
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A9B16/Zr9Cl16/Zr9Cl16-350635e5fcd8
Old uid	Zr9Cl16-6141f22c7c4d
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164
Point group	-3m
Inversion symmetry	Yes
Layer group	?
Layer group number	-1
Thickness [Å]	10.540

Miscellaneous details
Structure origin	Americo23_ic
Band gap (PBE) [eV]	0.000
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	6.160
Fermi level wrt. vacuum (PBE) [eV]	-3.342
Dynamically stable	Unknown
Energy [eV]	-132.171
Magnetic	Yes
Total magnetic moment [μB]	2.097
Spin axis	y
Magnetic anisotropy energy, xz [meV/unit cell]	0.721
Magnetic anisotropy energy, yz [meV/unit cell]	0.721
Energy above convex hull [eV/atom]	0.165
Heat of formation [eV/atom]	-1.479