Structure info
Layer group p-31m
Layer group number 71
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.135
Heat of formation [eV/atom] -1.138
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 -5.149 -2.973 0.000 Yes
2 -0.000 5.946 0.000 Yes
3 0.000 -0.000 29.989 No
Lengths [Å] 5.946 5.946 29.989
Angles [°] 90.000 90.000 119.999

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 71
Layer group p-31m
Space group number (bulk in AA-stacking) 162
Space group (bulk in AA-stacking) P-31m
Point group -3m
Inversion symmetry Yes
Structure data
Formula Cl12Zr13
Stoichiometry A12B13
Number of atoms 25
Unit cell area [Å2] 30.620
Thickness [Å] 15.197

Cl12Zr13 (1Cl12Zr13-1)
Heat of formation [eV/atom] -1.14
Energy above convex hull [eV/atom] 0.14
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 151.16 80.50 0.22
yy 78.28 149.50 0.15
xy 0.01 0.01 72.45
Stiffness tensor eigenvalues
Eigenvalue 0 70.94 N/m
Eigenvalue 1 72.45 N/m
Eigenvalue 2 229.72 N/m

Property Value
Total magnetic moment [μB] 2.197
Magnetic anisotropy energy, xz [meV/unit cell] -0.074
Magnetic anisotropy energy, yz [meV/unit cell] -0.074
Atom index Atom type Local spin magnetic moment (μB) Local orbital magnetic moment (μB)
0 Zr 0.012 -0.001
1 Zr 0.049 -0.005
2 Cl 0.000 0.000
3 Cl 0.000 -0.000
4 Zr 0.049 -0.005
5 Zr 0.012 -0.001
6 Cl 0.000 -0.000
7 Cl 0.000 0.000
8 Zr 0.012 -0.001
9 Zr 0.049 -0.005
10 Cl 0.000 0.000
11 Cl 0.000 -0.000
12 Zr -0.008 -0.003
13 Zr 0.012 -0.001
14 Cl 0.000 -0.000
15 Cl 0.000 0.000
16 Zr 0.012 -0.001
17 Zr -0.009 -0.003
18 Cl 0.000 0.000
19 Cl 0.000 -0.000
20 Zr 0.049 -0.005
21 Zr 0.012 -0.001
22 Cl 0.000 -0.000
23 Cl 0.000 0.000
24 Zr 1.063 -0.108

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -3.910
DOS BZ

Atom No. Chemical symbol Charges [|e|]
0 Zr 0.77
1 Zr 0.49
2 Cl -0.70
3 Cl -0.81
4 Zr 0.49
5 Zr 0.76
6 Cl -0.81
7 Cl -0.70
8 Zr 0.76
9 Zr 0.49
10 Cl -0.70
11 Cl -0.81
12 Zr 0.60
13 Zr 0.76
14 Cl -0.81
15 Cl -0.70
16 Zr 0.76
17 Zr 0.60
18 Cl -0.70
19 Cl -0.81
20 Zr 0.49
21 Zr 0.76
22 Cl -0.81
23 Cl -0.70
24 Zr 1.36

Miscellaneous details
Unique ID 1Cl12Zr13-1
Number of atoms 25
Number of species 2
Formula Cl12Zr13
Reduced formula Cl12Zr13
Stoichiometry A12B13
Unit cell area [Å2] 30.620
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A12B13/Cl12Zr13/Cl12Zr13-5565b2a682f0
Old uid Cl12Zr13-b340ea95eb28
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group number 71
Layer group p-31m
2D Bravais type Hexagonal (hp)
Miscellaneous details
Thickness [Å] 15.197
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] 7.331
Fermi level wrt. vacuum (PBE) [eV] -3.910
Dynamically stable Unknown
Energy [eV] -146.119
Magnetic Yes
Total magnetic moment [μB] 2.197
Spin axis z
Magnetic anisotropy energy, xz [meV/unit cell] -0.074
Magnetic anisotropy energy, yz [meV/unit cell] -0.074
Energy above convex hull [eV/atom] 0.135
Heat of formation [eV/atom] -1.138