Structure info
Layer group ?
Layer group number -1
Stability
Energy above convex hull [eV/atom] 0.131
Heat of formation [eV/atom] -1.458
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 6.899 -0.011 0.000 Yes
2 -3.459 5.826 0.000 Yes
3 -0.000 0.000 27.320 No
Lengths [Å] 6.899 6.775 27.320
Angles [°] 90.000 90.000 120.792

Symmetries
Layer group number -1
Layer group ?
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula Zr10Cl16
Stoichiometry A5B8
Number of atoms 26
Unit cell area [Å2] 40.152
Thickness [Å] 13.217

Zr10Cl16 (2Zr5Cl8-1)
Heat of formation [eV/atom] -1.46
Energy above convex hull [eV/atom] 0.13
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

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.024
DOS BZ

Miscellaneous details
Unique ID 2Zr5Cl8-1
Number of atoms 26
Number of species 2
Formula Zr10Cl16
Reduced formula Zr5Cl8
Stoichiometry A5B8
Unit cell area [Å2] 40.152
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A5B8/Zr5Cl8/Zr10Cl16-6e8afbea2aaf
Old uid Zr10Cl16-66b146d6ce9d
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Point group 1
Inversion symmetry No
Layer group ?
Layer group number -1
Miscellaneous details
Thickness [Å] 13.217
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 5.908
Fermi level wrt. vacuum (PBE) [eV] -4.024
Dynamically stable Unknown
Energy [eV] -140.494
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] 0.131
Heat of formation [eV/atom] -1.458