Overview: Zr₄O₈

Structure info
Layer group	pbma
Layer group number	45
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.371
Heat of formation [eV/atom]	-3.145
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.219	0.001	0.000	Yes
2	0.001	5.413	0.000	Yes
3	-0.000	-0.000	18.280	No

Lengths [Å]	5.219	5.413	18.280
Angles [°]	90.000	90.000	89.984

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	45
Layer group	pbma
Space group number (bulk in AA-stacking)	57
Space group (bulk in AA-stacking)	Pbcm
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	Zr4O8
Stoichiometry	AB2
Number of atoms	12
Unit cell area [Å2]	28.250
Thickness [Å]	4.296

Stability

Convex hull

Zr4O8 (4ZrO2-1)
Heat of formation [eV/atom]	-3.14
Energy above convex hull [eV/atom]	0.37

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	4ZrO2-1
Number of atoms	12
Number of species	2
Formula	Zr4O8
Reduced formula	ZrO2
Stoichiometry	AB2
Unit cell area [Å2]	28.250
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/ZrO2/Zr4O8-38cad2110e5e
Old uid	Zr4O8-212ae08a904e
Space group (bulk in AA-stacking)	Pbcm
Space group number (bulk in AA-stacking)	57

Miscellaneous details
Point group	mmm
Inversion symmetry	Yes
Layer group number	45
Layer group	pbma
2D Bravais type	Rectangular (op)
Thickness [Å]	4.296
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-108.343
Energy above convex hull [eV/atom]	0.371
Heat of formation [eV/atom]	-3.145