Overview: Pt₂S₂

Structure info
Layer group	p4/mmm
Layer group number	61
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.334
Heat of formation [eV/atom]	-0.129
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.890	0.000	0.000	Yes
2	-0.000	3.890	0.000	Yes
3	0.000	0.000	17.728	No

Lengths [Å]	3.890	3.890	17.728
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Square (tp)
Layer group number	61
Layer group	p4/mmm
Space group number (bulk in AA-stacking)	123
Space group (bulk in AA-stacking)	P4/mmm
Point group	4/mmm
Inversion symmetry	Yes

Structure data
Formula	Pt2S2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	15.134
Thickness [Å]	2.963

Stability

Convex hull

Pt2S2 (2PtS-2)
Heat of formation [eV/atom]	-0.13
Energy above convex hull [eV/atom]	0.33

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	2PtS-2
Number of atoms	4
Number of species	2
Formula	Pt2S2
Reduced formula	PtS
Stoichiometry	AB
Unit cell area [Å2]	15.134
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/PtS/Pt2S2-4399bafc39a5
Old uid	Pt2S2-15d759892ebf
Space group (bulk in AA-stacking)	P4/mmm
Space group number (bulk in AA-stacking)	123

Miscellaneous details
Point group	4/mmm
Inversion symmetry	Yes
Layer group number	61
Layer group	p4/mmm
2D Bravais type	Square (tp)
Thickness [Å]	2.963
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-21.380
Energy above convex hull [eV/atom]	0.334
Heat of formation [eV/atom]	-0.129