Overview: Sn₂S₆

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

Stability
Energy above convex hull [eV/atom]	0.217
Heat of formation [eV/atom]	-0.084
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	5.410	-0.000	0.000	Yes
2	-0.000	3.975	0.000	Yes
3	-0.000	0.000	21.949	No

Lengths [Å]	5.410	3.975	21.949
Angles [°]	90.000	90.000	90.001

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	Sn2S6
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	21.507
Thickness [Å]	6.087

Stability

Convex hull

Sn2S6 (2SnS3-1)
Heat of formation [eV/atom]	-0.08
Energy above convex hull [eV/atom]	0.22

Monolayers from C2DB
S4Sn4 (4SSn-1)	-0.42 eV/atom
S2Sn2 (2SSn-1)	-0.41 eV/atom
SnS2 (1SnS2-1)	-0.40 eV/atom
S2Sn2 (2SSn-2)	-0.40 eV/atom
Sn7S12 (1Sn7S12-1)	-0.38 eV/atom
Sn9S12 (3Sn3S4-1)	-0.37 eV/atom
Sn8S12 (4Sn2S3-1)	-0.36 eV/atom
SSn (1SSn-1)	-0.34 eV/atom
SnS2 (1SnS2-2)	-0.32 eV/atom
SnS2 (1SnS2-3)	-0.12 eV/atom
Sn2S4 (2SnS2-1)	-0.10 eV/atom
S2Sn2 (2SSn-3)	-0.10 eV/atom
Sn2S6, (2SnS3-1)	-0.08 eV/atom
S2Sn2 (2SSn-4)	-0.02 eV/atom
Sn4 (4Sn-1)	0.26 eV/atom
Sn2 (2Sn-1)	0.44 eV/atom
S2 (2S-1)	0.45 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
S4Sn4	-0.46 eV/atom
S2Sn	-0.40 eV/atom
S48	0.00 eV/atom
Sn2	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	2SnS3-1
Number of atoms	8
Number of species	2
Formula	Sn2S6
Reduced formula	SnS3
Stoichiometry	AB3
Unit cell area [Å2]	21.507
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/SnS3/Sn2S6-2a493af65144
Old uid	Sn2S6-281784f67e47
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]	6.087
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-33.256
Energy above convex hull [eV/atom]	0.217
Heat of formation [eV/atom]	-0.084