Overview: Sn₂S₄

Structure info
Layer group	c2/m11
Layer group number	18
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.299
Heat of formation [eV/atom]	-0.103
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	6.245	0.000	Yes
3	-0.000	0.000	16.451	No

Lengths [Å]	5.410	6.245	16.451
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Centered rectangular (oc)
Layer group number	18
Layer group	c2/m11
Space group number (bulk in AA-stacking)	12
Space group (bulk in AA-stacking)	C2/m
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Sn2S4
Stoichiometry	AB2
Number of atoms	6
Unit cell area [Å2]	33.783
Thickness [Å]	1.969

Stability

Convex hull

Sn2S4 (2SnS2-1)
Heat of formation [eV/atom]	-0.10
Energy above convex hull [eV/atom]	0.30

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	2SnS2-1
Number of atoms	6
Number of species	2
Formula	Sn2S4
Reduced formula	SnS2
Stoichiometry	AB2
Unit cell area [Å2]	33.783
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/SnS2/Sn2S4-009200fcab58
Old uid	Sn2S4-4552bc538613
Space group (bulk in AA-stacking)	C2/m
Space group number (bulk in AA-stacking)	12

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	18
Layer group	c2/m11
2D Bravais type	Centered rectangular (oc)
Thickness [Å]	1.969
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-25.041
Energy above convex hull [eV/atom]	0.299
Heat of formation [eV/atom]	-0.103