Overview: Ag₄Se₄S₁₂

Structure info
Layer group	p2_1/b11
Layer group number	17
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.215
Heat of formation [eV/atom]	0.188
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	8.006	0.001	0.000	Yes
2	0.001	12.142	0.000	Yes
3	-0.000	-0.000	32.926	No

Lengths [Å]	8.006	12.142	32.926
Angles [°]	90.000	90.000	89.984

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	17
Layer group	p2_1/b11
Space group number (bulk in AA-stacking)	14
Space group (bulk in AA-stacking)	P2_1/c
Point group	2/m
Inversion symmetry	Yes

Structure data
Formula	Ag4Se4S12
Stoichiometry	ABC3
Number of atoms	20
Unit cell area [Å2]	97.204
Thickness [Å]	4.653

Stability

Convex hull

Ag4Se4S12 (4AgSeS3-1)
Heat of formation [eV/atom]	0.19
Energy above convex hull [eV/atom]	0.22

Monolayers from C2DB
Se2Ag4 (2SeAg2-1)	-0.09 eV/atom
S2Ag4 (2SAg2-1)	-0.08 eV/atom
S4Ag8 (4SAg2-1)	-0.07 eV/atom
Se8Ag16 (8SeAg2-1)	-0.07 eV/atom
S2Ag4 (2SAg2-2)	-0.04 eV/atom
Ag4Se4 (4AgSe-1)	-0.02 eV/atom
S4Ag8 (4SAg2-2)	0.00 eV/atom
Ag2Se2 (2AgSe-1)	0.02 eV/atom
Ag8Se12 (4Ag2Se3-1)	0.03 eV/atom
Ag6S6 (6AgS-1)	0.03 eV/atom
Ag2Se4 (2AgSe2-1)	0.05 eV/atom
Ag2Se2 (2AgSe-2)	0.05 eV/atom
Ag2Se2 (2AgSe-3)	0.06 eV/atom
Ag2S2 (2AgS-1)	0.06 eV/atom
Ag2S4 (2AgS2-1)	0.07 eV/atom
Ag4S6 (2Ag2S3-1)	0.07 eV/atom
Ag4S6 (2Ag2S3-2)	0.08 eV/atom
Ag4S6 (2Ag2S3-3)	0.08 eV/atom
Ag4S6 (2Ag2S3-4)	0.09 eV/atom
AgSe2 (1AgSe2-1)	0.11 eV/atom
Ag2S2 (2AgS-2)	0.12 eV/atom
SeAg2 (1SeAg2-1)	0.15 eV/atom
Ag2Se2 (2AgSe-4)	0.15 eV/atom
Ag2Se2 (2AgSe-5)	0.18 eV/atom
Ag4Se4S12, (4AgSeS3-1)	0.19 eV/atom
Ag2Se4 (2AgSe2-2)	0.19 eV/atom
Ag4S16 (4AgS4-1)	0.20 eV/atom
Se2 (2Se-1)	0.21 eV/atom
AgSe2 (1AgSe2-2)	0.22 eV/atom
SAg2 (1SAg2-1)	0.23 eV/atom
Ag2S2 (2AgS-3)	0.23 eV/atom
Se2Ag4S12 (2SeAg2S6-1)	0.24 eV/atom
Ag2S2 (2AgS-4)	0.25 eV/atom
Ag2Se2 (2AgSe-6)	0.27 eV/atom
Ag2S2 (2AgS-5)	0.28 eV/atom
Se2 (2Se-2)	0.29 eV/atom
AgS2 (1AgS2-1)	0.30 eV/atom
Ag2S5 (1Ag2S5-1)	0.30 eV/atom
Ag2S2 (2AgS-6)	0.30 eV/atom
Ag2 (2Ag-1)	0.31 eV/atom
AgSe2 (1AgSe2-3)	0.32 eV/atom
SeAg2S4 (1SeAg2S4-1)	0.34 eV/atom
Ag2S4 (2AgS2-2)	0.37 eV/atom
AgS2 (1AgS2-2)	0.43 eV/atom
S2 (2S-1)	0.45 eV/atom
AgS2 (1AgS2-3)	0.49 eV/atom
S2 (2S-2)	0.62 eV/atom

Bulk crystals from OQMD123
Ag4S2	-0.07 eV/atom
Ag8Se4	-0.07 eV/atom
Ag4	0.00 eV/atom
S48	0.00 eV/atom
Se3	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	4AgSeS3-1
Number of atoms	20
Number of species	3
Formula	Ag4Se4S12
Reduced formula	AgSeS3
Stoichiometry	ABC3
Unit cell area [Å2]	97.204
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC3/AgSeS3/Ag4Se4S12-bfa3fb81b6e7
Old uid	Ag4Se4S12-6fa3bd2b2aff
Space group (bulk in AA-stacking)	P2_1/c
Space group number (bulk in AA-stacking)	14

Miscellaneous details
Point group	2/m
Inversion symmetry	Yes
Layer group number	17
Layer group	p2_1/b11
2D Bravais type	Rectangular (op)
Thickness [Å]	4.653
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-70.465
Energy above convex hull [eV/atom]	0.215
Heat of formation [eV/atom]	0.188