Structure info
Layer group p-3m1
Layer group number 72
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.105
Heat of formation [eV/atom] -1.234
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 3.500 -0.000 0.000 Yes
2 -1.750 3.031 0.000 Yes
3 0.000 0.000 18.811 No
Lengths [Å] 3.500 3.500 18.811
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 72
Layer group p-3m1
Space group number (bulk in AA-stacking) 164
Space group (bulk in AA-stacking) P-3m1
Point group -3m
Inversion symmetry Yes
Structure data
Formula ZrBr2
Stoichiometry AB2
Number of atoms 3
Unit cell area [Å2] 10.608
Thickness [Å] 3.811

ZrBr2 (1ZrBr2-2)
Heat of formation [eV/atom] -1.23
Energy above convex hull [eV/atom] 0.11
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

AB2/1ZrBr2/2/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -8.65

Cij (N/m) xx yy xy
xx 72.34 12.29 -0.01
yy 13.68 72.29 -0.01
xy 0.00 0.00 58.95
Stiffness tensor eigenvalues
Eigenvalue 0 58.95 N/m
Eigenvalue 1 59.35 N/m
Eigenvalue 2 85.28 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -3.883
DOS BZ

AB2/1ZrBr2/2/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.36
1 Br -0.68
2 Br -0.68

AB2/1ZrBr2/2/rpa-pol-x.png AB2/1ZrBr2/2/rpa-pol-z.png
AB2/1ZrBr2/2/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 34.894
Interband polarizability (y) [Å] 34.894
Interband polarizability (z) [Å] 0.425
Plasma frequency (x) [eV Å0.5] 6.729
Plasma frequency (y) [eV Å0.5] 6.729

Miscellaneous details
Unique ID 1ZrBr2-2
Number of atoms 3
Number of species 2
Formula ZrBr2
Reduced formula ZrBr2
Stoichiometry AB2
Unit cell area [Å2] 10.608
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrBr2/ZrBr2-197549924e8e
Old uid ZrBr2-197549924e8e
Space group (bulk in AA-stacking) P-3m1
Space group number (bulk in AA-stacking) 164
Point group -3m
Inversion symmetry Yes
Layer group number 72
Layer group p-3m1
2D Bravais type Hexagonal (hp)
Thickness [Å] 3.811
Structure origin original03-18
Band gap (PBE) [eV] 0.000
Miscellaneous details
Direct band gap (PBE) [eV] 0.000
gap_dir_nosoc 0.000
Vacuum level [eV] 4.043
Fermi level wrt. vacuum (PBE) [eV] -3.883
minhessianeig -8.645
Dynamically stable No
Interband polarizability (x) [Å] 34.894
Interband polarizability (y) [Å] 34.894
Interband polarizability (z) [Å] 0.425
Plasma frequency (x) [eV Å0.5] 6.729
Plasma frequency (y) [eV Å0.5] 6.729
Energy [eV] -14.274
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] 0.105
Heat of formation [eV/atom] -1.234