Overview: O₂Zr₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.633
Heat of formation [eV/atom]	-2.049
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.653	-0.000	0.000	Yes
2	-1.827	3.163	0.000	Yes
3	0.000	-0.000	18.856	No

Lengths [Å]	3.653	3.653	18.856
Angles [°]	90.000	90.000	120.010

Crystal structure

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	Zr2O2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	11.555
Thickness [Å]	2.688

Stability

Convex hull

O2Zr2 (2OZr-2)
Heat of formation [eV/atom]	-2.05
Energy above convex hull [eV/atom]	0.63

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

Miscellaneous

Miscellaneous details
Unique ID	2OZr-2
Number of atoms	4
Number of species	2
Formula	Zr2O2
Reduced formula	ZrO
Stoichiometry	AB
Unit cell area [Å2]	11.555
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/OZr/O2Zr2-2dd73c23afed
Old uid	O2Zr2-40137f0e77e8
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164

Miscellaneous details
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	2.688
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-33.251
Energy above convex hull [eV/atom]	0.633
Heat of formation [eV/atom]	-2.049