Overview: I₂Zr₂

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

Stability
Energy above convex hull [eV/atom]	0.142
Heat of formation [eV/atom]	-0.542
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.637	-0.000	0.000	Yes
2	-1.818	3.149	0.000	Yes
3	-0.000	0.000	18.856	No

Lengths [Å]	3.637	3.636	18.856
Angles [°]	90.000	90.000	120.004

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	Zr2I2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	11.453
Thickness [Å]	6.607

Stability

Convex hull

I2Zr2 (2IZr-1)
Heat of formation [eV/atom]	-0.54
Energy above convex hull [eV/atom]	0.14

Monolayers from C2DB
Zr2I4 (2ZrI2-1)	-0.91 eV/atom
Zr2I6 (2ZrI3-1)	-0.90 eV/atom
ZrI2 (1ZrI2-1)	-0.88 eV/atom
Zr2I6 (2ZrI3-2)	-0.86 eV/atom
ZrI2 (1ZrI2-2)	-0.77 eV/atom
I2Zr2, (2IZr-1)	-0.54 eV/atom
ZrI2 (1ZrI2-3)	-0.42 eV/atom
I2Zr2 (2IZr-2)	-0.39 eV/atom
I2Zr2 (2IZr-3)	-0.09 eV/atom

Bulk crystals from OQMD123
I12Zr4	-0.99 eV/atom
I16Zr4	-0.93 eV/atom
I8Zr4	-0.91 eV/atom
I4	0.00 eV/atom
Zr2	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	2IZr-1
Number of atoms	4
Number of species	2
Formula	Zr2I2
Reduced formula	ZrI
Stoichiometry	AB
Unit cell area [Å2]	11.453
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/IZr/I2Zr2-2883c2f55825
Old uid	I2Zr2-50316e2e0c20
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]	6.607
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-19.930
Energy above convex hull [eV/atom]	0.142
Heat of formation [eV/atom]	-0.542