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
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

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

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

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

Property Value
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

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

A9B16/1Zr9Cl16/1/fermi_surface.png

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 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