Structure info
Layer group p-4m2
Layer group number 59
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.462
Heat of formation [eV/atom] -0.878
Dynamically stable No
Basic properties
Magnetic No
Band gap (PBE) [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.456 -0.000 0.000 Yes
2 0.000 3.456 0.000 Yes
3 -0.000 0.000 19.172 No
Lengths [Å] 3.456 3.456 19.172
Angles [°] 90.000 90.000 90.000

Symmetries
2D Bravais type Square (tp)
Layer group number 59
Layer group p-4m2
Space group number (bulk in AA-stacking) 115
Space group (bulk in AA-stacking) P-4m2
Point group -42m
Inversion symmetry No
Structure data
Formula ZrBr2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 11.945
Thickness [Å] 4.128

ZrBr2 (1ZrBr2-3)
Heat of formation [eV/atom] -0.88
Energy above convex hull [eV/atom] 0.46
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

AB2/1ZrBr2/3/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -3.85

Cij (N/m) xx yy xy
xx 56.60 6.62 0.00
yy 6.62 56.60 0.00
xy 0.00 0.00 -4.05
Stiffness tensor eigenvalues
Eigenvalue 0 -4.05 N/m
Eigenvalue 1 49.98 N/m
Eigenvalue 2 63.22 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -4.512
DOS BZ

AB2/1ZrBr2/3/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.26
1 Br -0.63
2 Br -0.63

Miscellaneous details
Unique ID 1ZrBr2-3
Number of atoms 3
Number of species 2
Formula ZrBr2
Reduced formula ZrBr2
Stoichiometry AB2
Unit cell area [Å2] 11.945
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrBr2/ZrBr2-4d031eaa6119
Old uid ZrBr2-4d031eaa6119
Space group (bulk in AA-stacking) P-4m2
Space group number (bulk in AA-stacking) 115
Point group -42m
Inversion symmetry No
Layer group number 59
Layer group p-4m2
2D Bravais type Square (tp)
Miscellaneous details
Thickness [Å] 4.128
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 3.611
Fermi level wrt. vacuum (PBE) [eV] -4.512
minhessianeig -3.846
Dynamically stable No
Energy [eV] -13.205
Magnetic No
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] 0.462
Heat of formation [eV/atom] -0.878