Overview: OZr

Structure info
Layer group	cm2m
Layer group number	35
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.990
Heat of formation [eV/atom]	-1.691
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.543	-0.202	0.000	Yes
2	-1.669	3.132	0.000	Yes
3	-0.000	0.000	15.000	No

Lengths [Å]	3.548	3.549	15.000
Angles [°]	90.000	90.000	121.316

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	35
Layer group	cm2m
Space group number (bulk in AA-stacking)	38
Space group (bulk in AA-stacking)	Amm2
Point group	mm2
Inversion symmetry	No

Structure data
Formula	OZr
Stoichiometry	AB
Number of atoms	2
Unit cell area [Å2]	10.758
Thickness [Å]	0.000

Stability

Convex hull

OZr (1OZr-1)
Heat of formation [eV/atom]	-1.69
Energy above convex hull [eV/atom]	0.99

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	1OZr-1
Number of atoms	2
Number of species	2
Formula	OZr
Reduced formula	OZr
Stoichiometry	AB
Unit cell area [Å2]	10.758
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB/OZr/OZr-e0be15489d9f
Old uid	OZr-6bd54e324d10
Space group (bulk in AA-stacking)	Amm2
Space group number (bulk in AA-stacking)	38

Miscellaneous details
Point group	mm2
Inversion symmetry	No
Layer group number	35
Layer group	cm2m
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	0.000
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-15.910
Energy above convex hull [eV/atom]	0.990
Heat of formation [eV/atom]	-1.691