Overview: O₂Zr₂

Structure info
Layer group	p2/m11
Layer group number	14
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.727
Heat of formation [eV/atom]	-1.955
Dynamically stable	No

Basic properties
Magnetic	Yes
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.199	0.000	0.000	Yes
2	0.000	5.732	0.000	Yes
3	0.000	0.000	17.399	No

Lengths [Å]	3.199	5.732	17.399
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	14
Layer group	p2/m11
Space group number (bulk in AA-stacking)	10
Space group (bulk in AA-stacking)	P2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Zr2O2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	18.337
Thickness [Å]	1.821

Stability

Convex hull

O2Zr2 (2OZr-3)
Heat of formation [eV/atom]	-1.95
Energy above convex hull [eV/atom]	0.73

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

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.27

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	94.34	10.79	-0.00
yy	11.86	62.16	-0.00
xy	0.00	0.00	48.01

Stiffness tensor eigenvalues
Eigenvalue 0	48.01 N/m
Eigenvalue 1	58.58 N/m
Eigenvalue 2	97.92 N/m

Basic magnetic properties

Total magnetic moment [μB]	0.678
Magnetic anisotropy energy, xz [meV/unit cell]	0.178
Magnetic anisotropy energy, yz [meV/unit cell]	0.119

Atom index	Atom type	Local spin magnetic moment (μB)	Local orbital magnetic moment (μB)
0	Zr	0.318	-0.021
1	O	0.006	-0.000
2	Zr	0.026	-0.001
3	O	0.006	-0.000

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-3.935

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Zr	0.97
1	O	-1.35
2	Zr	1.73
3	O	-1.35

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	22.533
Interband polarizability (y) [Å]	11.739
Interband polarizability (z) [Å]	0.284
Plasma frequency (x) [eV Å0.5]	4.855
Plasma frequency (y) [eV Å0.5]	6.193

Miscellaneous

Miscellaneous details
Unique ID	2OZr-3
Number of atoms	4
Number of species	2
Formula	Zr2O2
Reduced formula	ZrO
Stoichiometry	AB
Unit cell area [Å2]	18.337
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB/OZr/O2Zr2-07b2083c5881
Old uid	O2Zr2-07b2083c5881
Space group (bulk in AA-stacking)	P2/m
Space group number (bulk in AA-stacking)	10
Point group	2/m
Inversion symmetry	Yes
Layer group number	14
Layer group	p2/m11
2D Bravais type	Rectangular (op)
Thickness [Å]	1.821
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]	2.604
Fermi level wrt. vacuum (PBE) [eV]	-3.935
minhessianeig	-0.268
Dynamically stable	No
Interband polarizability (x) [Å]	22.533
Interband polarizability (y) [Å]	11.739
Interband polarizability (z) [Å]	0.284
Plasma frequency (x) [eV Å0.5]	4.855
Plasma frequency (y) [eV Å0.5]	6.193
Energy [eV]	-32.873
Magnetic	Yes
Total magnetic moment [μB]	0.678
Spin axis	x
Magnetic anisotropy energy, xz [meV/unit cell]	0.178
Magnetic anisotropy energy, yz [meV/unit cell]	0.119
Energy above convex hull [eV/atom]	0.727
Heat of formation [eV/atom]	-1.955