Structure info
Layer group ?
Layer group number -1
Structure origin Americo23_ic
Stability
Energy above convex hull [eV/atom] 0.199
Heat of formation [eV/atom] -1.026
Dynamically stable Unknown
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 -5.067 -2.925 0.000 Yes
2 -0.000 5.852 0.000 Yes
3 0.000 -0.000 30.521 No
Lengths [Å] 5.851 5.852 30.521
Angles [°] 90.000 90.000 119.999

Symmetries
Layer group number -1
Layer group ?
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 Cl12Zr14
Stoichiometry A6B7
Number of atoms 26
Unit cell area [Å2] 29.649
Thickness [Å] 15.813

Cl12Zr14 (2Cl6Zr7-1)
Heat of formation [eV/atom] -1.03
Energy above convex hull [eV/atom] 0.20
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 156.39 116.03 2.53
yy 133.19 129.43 -0.92
xy -1.64 0.47 0.50
Stiffness tensor eigenvalues
Eigenvalue 0 0.70 N/m
Eigenvalue 1 17.67 N/m
Eigenvalue 2 267.95 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -3.953
DOS BZ

A6B7/2Cl6Zr7/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 0.79
1 Zr 0.37
2 Cl -0.70
3 Cl -0.90
4 Zr 0.44
5 Zr 0.79
6 Cl -0.90
7 Cl -0.69
8 Zr 0.79
9 Zr 0.44
10 Cl -0.69
11 Cl -0.90
12 Zr 0.44
13 Zr 0.79
14 Cl -0.90
15 Cl -0.70
16 Zr 0.79
17 Zr 0.44
18 Cl -0.70
19 Cl -0.90
20 Zr 0.37
21 Zr 0.79
22 Cl -0.90
23 Cl -0.70
24 Zr 1.16
25 Zr 1.17

Miscellaneous details
Unique ID 2Cl6Zr7-1
Number of atoms 26
Number of species 2
Formula Cl12Zr14
Reduced formula Cl6Zr7
Stoichiometry A6B7
Unit cell area [Å2] 29.649
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A6B7/Cl6Zr7/Cl12Zr14-d7e96f92c191
Old uid Cl12Zr14-107fae29d0a6
Space group (bulk in AA-stacking) P-31m
Space group number (bulk in AA-stacking) 162
Point group -3m
Inversion symmetry Yes
Layer group ?
Layer group number -1
Thickness [Å] 15.813
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] 7.811
Fermi level wrt. vacuum (PBE) [eV] -3.953
Dynamically stable Unknown
Energy [eV] -151.741
Magnetic No
Total magnetic moment [μB] 0.000
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] 0.199
Heat of formation [eV/atom] -1.026