Overview: Pt₂S₈

Structure info
Layer group	c2/m11
Layer group number	18
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.212
Heat of formation [eV/atom]	-0.025
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.158	0.605	0.000	Yes
2	0.389	6.176	0.000	Yes
3	0.000	0.000	34.361	No

Lengths [Å]	6.188	6.188	34.361
Angles [°]	90.000	90.000	80.793

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	18
Layer group	c2/m11
Space group number (bulk in AA-stacking)	12
Space group (bulk in AA-stacking)	C2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Pt2S8
Stoichiometry	AB4
Number of atoms	10
Unit cell area [Å2]	37.799
Thickness [Å]	4.531

Stability

Convex hull

Pt2S8 (2PtS4-2)
Heat of formation [eV/atom]	-0.02
Energy above convex hull [eV/atom]	0.21

Monolayers from C2DB
PtS2 (1PtS2-1)	-0.39 eV/atom
Pt2S4 (2PtS2-1)	-0.34 eV/atom
Pt2S2 (2PtS-1)	-0.15 eV/atom
Pt2S2 (2PtS-2)	-0.13 eV/atom
Pt2S2 (2PtS-3)	-0.07 eV/atom
Pt2S8 (2PtS4-1)	-0.05 eV/atom
Pt2S8, (2PtS4-2)	-0.02 eV/atom
Pt2S2 (2PtS-4)	0.03 eV/atom
Pt2S2 (2PtS-5)	0.03 eV/atom
Pt2S2 (2PtS-6)	0.08 eV/atom
PtS2 (1PtS2-2)	0.20 eV/atom
PtS2 (1PtS2-3)	0.20 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
Pt2S2	-0.46 eV/atom
PtS2	-0.38 eV/atom
Pt	0.00 eV/atom
S48	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	2PtS4-2
Number of atoms	10
Number of species	2
Formula	Pt2S8
Reduced formula	PtS4
Stoichiometry	AB4
Unit cell area [Å2]	37.799
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB4/PtS4/Pt2S8-ab37ed820c47
Old uid	Pt2S8-4e682fca283d
Space group (bulk in AA-stacking)	C2/m
Space group number (bulk in AA-stacking)	12

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	18
Layer group	c2/m11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	4.531
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-45.580
Energy above convex hull [eV/atom]	0.212
Heat of formation [eV/atom]	-0.025