Overview: Pt₂S₈

Structure info
Layer group	p2_1/m11
Layer group number	15
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.186
Heat of formation [eV/atom]	-0.051
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.281	-0.000	0.000	Yes
2	0.000	7.486	0.000	Yes
3	0.000	0.000	33.963	No

Lengths [Å]	4.281	7.486	33.963
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	15
Layer group	p2_1/m11
Space group number (bulk in AA-stacking)	11
Space group (bulk in AA-stacking)	P2_1/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Pt2S8
Stoichiometry	AB4
Number of atoms	10
Unit cell area [Å2]	32.046
Thickness [Å]	4.492

Stability

Convex hull

Pt2S8 (2PtS4-1)
Heat of formation [eV/atom]	-0.05
Energy above convex hull [eV/atom]	0.19

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	2PtS4-1
Number of atoms	10
Number of species	2
Formula	Pt2S8
Reduced formula	PtS4
Stoichiometry	AB4
Unit cell area [Å2]	32.046
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB4/PtS4/Pt2S8-ccb7db1840ec
Old uid	Pt2S8-7200b54122e4
Space group (bulk in AA-stacking)	P2_1/m
Space group number (bulk in AA-stacking)	11

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	15
Layer group	p2_1/m11
2D Bravais type	Rectangular (op)
Thickness [Å]	4.492
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-45.839
Energy above convex hull [eV/atom]	0.186
Heat of formation [eV/atom]	-0.051