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Structure info
Layer group p-6m2
Layer group number 78
Structure origin original03-18
Stability
Energy above convex hull [eV/atom] 0.450
Heat of formation [eV/atom] -2.232
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 3.391 0.000 0.000 Yes
2 -1.696 2.937 0.000 Yes
3 0.000 0.000 19.357 No
Lengths [Å] 3.391 3.391 19.357
Angles [°] 90.000 90.000 120.000

Symmetries
2D Bravais type Hexagonal (hp)
Layer group number 78
Layer group p-6m2
Space group number (bulk in AA-stacking) 187
Space group (bulk in AA-stacking) P-6m2
Point group -6m2
Inversion symmetry No
Structure data
Formula O2Zr2
Stoichiometry AB
Number of atoms 4
Unit cell area [Å2] 9.960
Thickness [Å] 4.362

O2Zr2 (2OZr-1)
Heat of formation [eV/atom] -2.23
Energy above convex hull [eV/atom] 0.45
Monolayers from C2DB
ZrO2 (1ZrO2-1) -3.30 eV/atom
Zr4O8 (4ZrO2-1) -3.14 eV/atom
ZrO2 (1ZrO2-2) -3.05 eV/atom
ZrO2 (1ZrO2-3) -2.75 eV/atom
Zr2O6 (2ZrO3-1) -2.48 eV/atom
O2Zr2, (2OZr-1) -2.23 eV/atom
O2Zr2 (2OZr-2) -2.05 eV/atom
O2Zr2 (2OZr-3) -1.95 eV/atom
O2Zr2 (2OZr-4) -1.81 eV/atom
OZr (1OZr-1) -1.69 eV/atom
Bulk crystals from OQMD123
O8Zr4 -3.52 eV/atom
O2Zr6 -1.43 eV/atom
O8 0.00 eV/atom
Zr2 0.00 eV/atom

AB/2OZr/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -1.83

Cij (N/m) xx yy xy
xx 140.35 65.28 -0.00
yy 67.16 139.72 0.00
xy 0.00 0.00 76.22
Stiffness tensor eigenvalues
Eigenvalue 0 73.82 N/m
Eigenvalue 1 76.22 N/m
Eigenvalue 2 206.25 N/m

Key values [eV]
Band gap (PBE) 0.000
Direct band gap (PBE) 0.000
Fermi level wrt. vacuum (PBE) -3.164
DOS BZ

AB/2OZr/1/fermi_surface.png

Atom No. Chemical symbol Charges [|e|]
0 Zr 1.38
1 Zr 1.32
2 O -1.35
3 O -1.35

AB/2OZr/1/rpa-pol-x.png AB/2OZr/1/rpa-pol-z.png
AB/2OZr/1/rpa-pol-y.png
Properties
Interband polarizability (x) [Å] 11.066
Interband polarizability (y) [Å] 11.066
Interband polarizability (z) [Å] 0.564
Plasma frequency (x) [eV Å0.5] 6.765
Plasma frequency (y) [eV Å0.5] 6.765

Miscellaneous details
Unique ID 2OZr-1
Number of atoms 4
Number of species 2
Formula O2Zr2
Reduced formula OZr
Stoichiometry AB
Unit cell area [Å2] 9.960
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree/AB/OZr/O2Zr2-13ecd0da4a2d
Old uid O2Zr2-13ecd0da4a2d
Space group (bulk in AA-stacking) P-6m2
Space group number (bulk in AA-stacking) 187
Point group -6m2
Inversion symmetry No
Layer group number 78
Layer group p-6m2
2D Bravais type Hexagonal (hp)
Thickness [Å] 4.362
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] 4.058
Fermi level wrt. vacuum (PBE) [eV] -3.164
minhessianeig -1.830
Dynamically stable No
Interband polarizability (x) [Å] 11.066
Interband polarizability (y) [Å] 11.066
Interband polarizability (z) [Å] 0.564
Plasma frequency (x) [eV Å0.5] 6.765
Plasma frequency (y) [eV Å0.5] 6.765
Energy [eV] -33.981
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] 0.450
Heat of formation [eV/atom] -2.232