Overview: AgCuS₂

Structure info
Layer group	p3m1
Layer group number	69
Structure origin	Lyngby22_CDVAE

Stability
Energy above convex hull [eV/atom]	0.257
Heat of formation [eV/atom]	0.123
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.005	-0.343	0.000	Yes
2	-1.703	3.639	0.000	Yes
3	-0.000	0.000	17.992	No

Lengths [Å]	4.019	4.018	17.992
Angles [°]	90.000	90.000	119.979

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	69
Layer group	p3m1
Space group number (bulk in AA-stacking)	156
Space group (bulk in AA-stacking)	P3m1
Point group	3m
Inversion symmetry	No

Structure data
Formula	AgCuS2
Stoichiometry	ABC2
Number of atoms	4
Unit cell area [Å2]	13.988
Thickness [Å]	3.002

Stability

Convex hull

AgCuS2 (1AgCuS2-1)
Heat of formation [eV/atom]	0.12
Energy above convex hull [eV/atom]	0.26

Monolayers from C2DB
S4Cu6 (2S2Cu3-1)	-0.21 eV/atom
S4Cu6 (2S2Cu3-2)	-0.21 eV/atom
S2Cu4 (2SCu2-1)	-0.16 eV/atom
S2Cu4 (2SCu2-2)	-0.13 eV/atom
S4Cu6 (2S2Cu3-3)	-0.12 eV/atom
S4Cu6 (2S2Cu3-4)	-0.11 eV/atom
S6Cu12 (6SCu2-1)	-0.10 eV/atom
Cu2S2 (2CuS-1)	-0.10 eV/atom
Cu2S2 (2CuS-2)	-0.09 eV/atom
S2Ag4 (2SAg2-1)	-0.08 eV/atom
S4Ag8 (4SAg2-1)	-0.07 eV/atom
Cu2S2 (2CuS-3)	-0.05 eV/atom
S2Ag4 (2SAg2-2)	-0.04 eV/atom
Cu2S4 (2CuS2-1)	-0.03 eV/atom
Cu2S2 (2CuS-4)	-0.00 eV/atom
S4Ag8 (4SAg2-2)	0.00 eV/atom
Cu2S2 (2CuS-5)	0.03 eV/atom
Ag6S6 (6AgS-1)	0.03 eV/atom
Cu2S2 (2CuS-6)	0.04 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
SCu2 (1SCu2-1)	0.12 eV/atom
Ag2S2 (2AgS-2)	0.12 eV/atom
AgCuS2, (1AgCuS2-1)	0.12 eV/atom
Cu4S14 (2Cu2S7-1)	0.15 eV/atom
CuS2 (1CuS2-1)	0.16 eV/atom
AgCuS2 (1AgCuS2-2)	0.19 eV/atom
Ag4S16 (4AgS4-1)	0.20 eV/atom
CuS2 (1CuS2-2)	0.22 eV/atom
SAg2 (1SAg2-1)	0.23 eV/atom
Ag2S2 (2AgS-3)	0.23 eV/atom
Ag2S2 (2AgS-4)	0.25 eV/atom
Cu2S5 (1Cu2S5-1)	0.27 eV/atom
Ag2S2 (2AgS-5)	0.28 eV/atom
CuS2 (1CuS2-3)	0.28 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
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
Cu6S6	-0.21 eV/atom
Cu2S4	-0.12 eV/atom
Ag4S2	-0.07 eV/atom
Ag4	0.00 eV/atom
Cu	0.00 eV/atom
S48	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	1AgCuS2-1
Number of atoms	4
Number of species	3
Formula	AgCuS2
Reduced formula	AgCuS2
Stoichiometry	ABC2
Unit cell area [Å2]	13.988
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABC2/AgCuS2/AgCuS2-ce0a70343f28
Old uid	AgCuS2-d91911ed1332
Space group (bulk in AA-stacking)	P3m1
Space group number (bulk in AA-stacking)	156

Miscellaneous details
Point group	3m
Inversion symmetry	No
Layer group number	69
Layer group	p3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.002
Structure origin	Lyngby22_CDVAE
Dynamically stable	Unknown
Energy [eV]	-14.181
Energy above convex hull [eV/atom]	0.257
Heat of formation [eV/atom]	0.123