Overview: PS₂

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

Stability
Energy above convex hull [eV/atom]	0.151
Heat of formation [eV/atom]	-0.012
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	3.298	-0.000	0.000	Yes
2	-1.649	2.856	0.000	Yes
3	0.000	0.000	18.127	No

Lengths [Å]	3.298	3.298	18.127
Angles [°]	90.000	90.000	120.000

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	PS2
Stoichiometry	AB2
Number of atoms	3
Unit cell area [Å2]	9.419
Thickness [Å]	2.716

Stability

Convex hull

PS2 (1PS2-1)
Heat of formation [eV/atom]	-0.01
Energy above convex hull [eV/atom]	0.15

Monolayers from C2DB
P4S6 (2P2S3-1)	-0.14 eV/atom
P4S6 (2P2S3-2)	-0.13 eV/atom
P4S6 (2P2S3-3)	-0.13 eV/atom
P8S12 (4P2S3-1)	-0.12 eV/atom
P4S8 (4PS2-1)	-0.11 eV/atom
P2S5 (1P2S5-1)	-0.11 eV/atom
P4S6 (2P2S3-4)	-0.07 eV/atom
P4S8 (4PS2-2)	-0.02 eV/atom
PS2, (1PS2-1)	-0.01 eV/atom
P4S10 (2P2S5-1)	-0.01 eV/atom
P4 (4P-1)	0.04 eV/atom
P2 (2P-1)	0.04 eV/atom
PS2 (1PS2-2)	0.07 eV/atom
P2S3 (1P2S3-1)	0.08 eV/atom
P4S14 (2P2S7-1)	0.16 eV/atom
PS2 (1PS2-3)	0.37 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
P16S28	-0.17 eV/atom
P8S10	-0.16 eV/atom
P8S20	-0.16 eV/atom
P16S12	-0.14 eV/atom
P8S28	-0.12 eV/atom
P42	0.00 eV/atom
S48	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	1PS2-1
Number of atoms	3
Number of species	2
Formula	PS2
Reduced formula	PS2
Stoichiometry	AB2
Unit cell area [Å2]	9.419
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/PS2/PS2-446bf692885f
Old uid	PS2-29268a5bca93
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]	2.716
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-13.558
Energy above convex hull [eV/atom]	0.151
Heat of formation [eV/atom]	-0.012