Structure info
Layer group p1
Layer group number 1
Stability
Energy above convex hull [eV/atom] 0.094
Heat of formation [eV/atom] -0.884
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 7.110 0.017 0.000 Yes
2 -3.541 5.953 0.000 Yes
3 0.000 0.000 33.228 No
Lengths [Å] 7.110 6.926 33.228
Angles [°] 90.000 90.000 120.605

Symmetries
2D Bravais type Oblique (mp)
Layer group number 1
Layer group p1
Space group number (bulk in AA-stacking) 1
Space group (bulk in AA-stacking) P1
Point group 1
Inversion symmetry No
Structure data
Formula Br16Zr18
Stoichiometry A8B9
Number of atoms 34
Unit cell area [Å2] 42.387
Thickness [Å] 18.428

Br16Zr18 (2Br8Zr9-1)
Heat of formation [eV/atom] -0.88
Energy above convex hull [eV/atom] 0.09
Monolayers from C2DB
Zr2Br6 (2ZrBr3-1) -1.36 eV/atom
Zr2Br4 (2ZrBr2-1) -1.34 eV/atom
ZrBr2 (1ZrBr2-1) -1.34 eV/atom
Zr2Br6 (2ZrBr3-2) -1.33 eV/atom
ZrBr2 (1ZrBr2-2) -1.23 eV/atom
Br2Zr2 (2BrZr-1) -1.04 eV/atom
Br2Zr2 (2BrZr-2) -0.97 eV/atom
Br16Zr18, (2Br8Zr9-1) -0.88 eV/atom
ZrBr2 (1ZrBr2-3) -0.88 eV/atom
Br12Zr13 (1Br12Zr13-1) -0.81 eV/atom
Br2Zr2 (2BrZr-3) -0.58 eV/atom
Br2Zr2 (2BrZr-4) -0.34 eV/atom
Bulk crystals from OQMD123
Br6Zr2 -1.44 eV/atom
Br2Zr2 -1.02 eV/atom
Br4 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) -3.757
DOS BZ

Miscellaneous details
Unique ID 2Br8Zr9-1
Number of atoms 34
Number of species 2
Formula Br16Zr18
Reduced formula Br8Zr9
Stoichiometry A8B9
Unit cell area [Å2] 42.387
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A8B9/Br8Zr9/Br16Zr18-3283aae7f372
Old uid Br16Zr18-79c8331ec612
Space group (bulk in AA-stacking) P1
Space group number (bulk in AA-stacking) 1
Point group 1
Inversion symmetry No
Layer group number 1
Layer group p1
2D Bravais type Oblique (mp)
Miscellaneous details
Thickness [Å] 18.428
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 6.710
Fermi level wrt. vacuum (PBE) [eV] -3.757
Dynamically stable Unknown
Energy [eV] -188.647
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] 0.094
Heat of formation [eV/atom] -0.884