Overview: P₄S₁₄

Structure info
Layer group	p2_12_12
Layer group number	21
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.281
Heat of formation [eV/atom]	0.159
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.345	-0.000	0.000	Yes
2	0.000	15.474	0.000	Yes
3	0.000	0.000	33.498	No

Lengths [Å]	5.345	15.474	33.498
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	21
Layer group	p2_12_12
Space group number (bulk in AA-stacking)	18
Space group (bulk in AA-stacking)	P2_12_12
Point group	222
Inversion symmetry	No

Structure data
Formula	P4S14
Stoichiometry	A2B7
Number of atoms	18
Unit cell area [Å2]	82.704
Thickness [Å]	2.620

Stability

Convex hull

P4S14 (2P2S7-1)
Heat of formation [eV/atom]	0.16
Energy above convex hull [eV/atom]	0.28

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	2P2S7-1
Number of atoms	18
Number of species	2
Formula	P4S14
Reduced formula	P2S7
Stoichiometry	A2B7
Unit cell area [Å2]	82.704
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B7/P2S7/P4S14-9aca14759ada
Old uid	P4S14-12990c22e410
Space group (bulk in AA-stacking)	P2_12_12
Space group number (bulk in AA-stacking)	18

Miscellaneous details
Point group	222
Inversion symmetry	No
Layer group number	21
Layer group	p2_12_12
2D Bravais type	Rectangular (op)
Thickness [Å]	2.620
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-75.692
Energy above convex hull [eV/atom]	0.281
Heat of formation [eV/atom]	0.159