Overview: Pt₂I₂

Structure info
Layer group	cm2e
Layer group number	36
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.279
Heat of formation [eV/atom]	0.153
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.670	-0.578	0.000	Yes
2	-1.390	4.494	0.000	Yes
3	0.000	-0.000	18.350	No

Lengths [Å]	4.705	4.704	18.350
Angles [°]	90.000	90.000	114.232

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	36
Layer group	cm2e
Space group number (bulk in AA-stacking)	39
Space group (bulk in AA-stacking)	Aem2
Point group	mm2
Inversion symmetry	No

Structure data
Formula	Pt2I2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	20.184
Thickness [Å]	3.351

Convex hull

I2Pt2 (2IPt-2)
Heat of formation [eV/atom]	0.15
Energy above convex hull [eV/atom]	0.28

Monolayers from C2DB
Pt4I8 (4PtI2-1)	-0.17 eV/atom
Pt2I4 (2PtI2-1)	-0.13 eV/atom
Pt2I2 (2IPt-1)	-0.10 eV/atom
Pt2I6 (2PtI3-1)	-0.09 eV/atom
PtI2 (1PtI2-1)	0.10 eV/atom
Pt2I6 (2PtI3-2)	0.14 eV/atom
Pt2I2, (2IPt-2)	0.15 eV/atom
PtI2 (1PtI2-2)	0.15 eV/atom
Pt2I2 (2IPt-3)	0.32 eV/atom
PtI2 (1PtI2-3)	0.34 eV/atom
Pt2I2 (2IPt-4)	0.36 eV/atom

Bulk crystals from OQMD123
Pt4I8	-0.16 eV/atom
Pt4I12	-0.15 eV/atom
Pt8I32	-0.13 eV/atom
I4	0.00 eV/atom
Pt	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	2IPt-2
Number of atoms	4
Number of species	2
Formula	Pt2I2
Reduced formula	PtI
Stoichiometry	AB
Unit cell area [Å2]	20.184
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB/IPt/I2Pt2-d6469b4a4a5a
Old uid	I2Pt2-758bfe046f96
Space group (bulk in AA-stacking)	Aem2
Space group number (bulk in AA-stacking)	39

Miscellaneous details
Point group	mm2
Inversion symmetry	No
Layer group number	36
Layer group	cm2e
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	3.351
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-15.054
Energy above convex hull [eV/atom]	0.279
Heat of formation [eV/atom]	0.153