Structure info
Layer group pm11
Layer group number 11
Structure origin Lyngby22_CDVAE
Stability
Energy above convex hull [eV/atom] 0.173
Heat of formation [eV/atom] -0.027
Dynamically stable Unknown
Basic properties
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.103 0.257 0.000 Yes
2 -0.307 4.619 0.000 Yes
3 -0.000 -0.000 21.481 No
Lengths [Å] 4.111 4.629 21.481
Angles [°] 90.000 90.000 90.222

Symmetries
2D Bravais type Rectangular (op)
Layer group number 11
Layer group pm11
Space group number (bulk in AA-stacking) 6
Space group (bulk in AA-stacking) Pm
Point group m
Inversion symmetry No
Structure data
Formula AgCu2I2S2
Stoichiometry AB2C2D2
Number of atoms 7
Unit cell area [Å2] 19.028
Thickness [Å] 6.481

AgCu2I2S2 (1AgCu2I2S2-1)
Heat of formation [eV/atom] -0.03
Energy above convex hull [eV/atom] 0.17
Monolayers from C2DB
Ag2I2 (2AgI-1) -0.26 eV/atom
Ag2I2 (2AgI-2) -0.25 eV/atom
Ag6I6 (6AgI-1) -0.24 eV/atom
Ag5I5 (5AgI-1) -0.24 eV/atom
Ag6I6 (6AgI-2) -0.23 eV/atom
Ag2I2 (2AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-3) -0.22 eV/atom
Ag6I6 (6AgI-4) -0.21 eV/atom
Ag3I3 (3AgI-1) -0.21 eV/atom
S4Cu6 (2S2Cu3-1) -0.21 eV/atom
S4Cu6 (2S2Cu3-2) -0.21 eV/atom
Ag3I3 (3AgI-2) -0.21 eV/atom
AgCuI2 (1AgCuI2-1) -0.20 eV/atom
AgI (1AgI-1) -0.20 eV/atom
Ag2I2 (2AgI-4) -0.19 eV/atom
Ag6I8 (2Ag3I4-1) -0.19 eV/atom
I12Ag15 (3I4Ag5-1) -0.17 eV/atom
Cu2I2 (2CuI-1) -0.17 eV/atom
S2Cu4 (2SCu2-1) -0.16 eV/atom
Cu2I2 (2CuI-2) -0.16 eV/atom
Ag6I12 (6AgI2-1) -0.16 eV/atom
Ag2Cu2I6 (2AgCuI3-1) -0.15 eV/atom
Cu3I3 (3CuI-1) -0.15 eV/atom
Ag3I5 (1Ag3I5-1) -0.14 eV/atom
Cu5I5 (5CuI-1) -0.14 eV/atom
Cu6I6 (6CuI-1) -0.14 eV/atom
Cu4I4 (4CuI-1) -0.13 eV/atom
Cu2I2S4 (2CuIS2-1) -0.13 eV/atom
S2Cu4 (2SCu2-2) -0.13 eV/atom
CuI2 (1CuI2-1) -0.13 eV/atom
Ag2I6 (2AgI3-1) -0.13 eV/atom
S4Cu6 (2S2Cu3-3) -0.12 eV/atom
Ag4I8 (4AgI2-1) -0.12 eV/atom
Cu2I3 (1Cu2I3-1) -0.12 eV/atom
Cu4I6 (2Cu2I3-1) -0.12 eV/atom
Ag2I4 (2AgI2-1) -0.12 eV/atom
Ag2Cu2I8 (2AgCuI4-1) -0.11 eV/atom
S4Cu6 (2S2Cu3-4) -0.11 eV/atom
Cu4I4S4 (4CuIS-1) -0.11 eV/atom
Cu3I6 (3CuI2-1) -0.11 eV/atom
Ag2I6 (2AgI3-2) -0.11 eV/atom
S6Cu12 (6SCu2-1) -0.10 eV/atom
Cu9I11 (1Cu9I11-1) -0.10 eV/atom
Cu6I6 (6CuI-2) -0.10 eV/atom
Cu2S2 (2CuS-1) -0.10 eV/atom
Cu3I3 (3CuI-2) -0.10 eV/atom
Cu6I6 (6CuI-3) -0.10 eV/atom
Cu3I3 (3CuI-3) -0.10 eV/atom
Ag4I8 (4AgI2-2) -0.10 eV/atom
Ag4I12 (4AgI3-1) -0.09 eV/atom
Cu3I3 (3CuI-4) -0.09 eV/atom
Cu2I4 (2CuI2-1) -0.09 eV/atom
Cu3I5 (1Cu3I5-1) -0.09 eV/atom
Ag2I2S4 (2AgIS2-1) -0.09 eV/atom
Cu2S2 (2CuS-2) -0.09 eV/atom
Cu4I4 (4CuI-2) -0.09 eV/atom
CuI (1CuI-1) -0.08 eV/atom
Cu4I8 (4CuI2-1) -0.08 eV/atom
Cu4I8 (4CuI2-2) -0.08 eV/atom
Ag2I4 (2AgI2-2) -0.08 eV/atom
S2Ag4 (2SAg2-1) -0.08 eV/atom
S4Ag8 (4SAg2-1) -0.07 eV/atom
Cu3I4 (1Cu3I4-1) -0.07 eV/atom
AgI3 (1AgI3-1) -0.07 eV/atom
AgI2 (1AgI2-1) -0.06 eV/atom
AgI2 (1AgI2-2) -0.06 eV/atom
Cu2I4 (2CuI2-2) -0.06 eV/atom
Cu4I6 (2Cu2I3-2) -0.05 eV/atom
CuI2 (1CuI2-2) -0.05 eV/atom
Cu2S2 (2CuS-3) -0.05 eV/atom
S2Ag4 (2SAg2-2) -0.04 eV/atom
AgCuI2S2 (1AgCuI2S2-1) -0.03 eV/atom
Cu2S4 (2CuS2-1) -0.03 eV/atom
Cu2I5 (1Cu2I5-1) -0.03 eV/atom
AgCu2I2S2, (1AgCu2I2S2-1) -0.03 eV/atom
AgCuSI3 (1AgCuSI3-1) -0.02 eV/atom
Ag4I4S4 (4AgIS-1) -0.02 eV/atom
Cu2S2 (2CuS-4) -0.00 eV/atom
S4Ag8 (4SAg2-2) 0.00 eV/atom
AgI2 (1AgI2-3) 0.03 eV/atom
Cu2S2 (2CuS-5) 0.03 eV/atom
Ag6S6 (6AgS-1) 0.03 eV/atom
Cu2S2 (2CuS-6) 0.04 eV/atom
Cu2I2S2 (2CuIS-1) 0.05 eV/atom
Cu2I6 (2CuI3-1) 0.05 eV/atom
Ag2S2 (2AgS-1) 0.06 eV/atom
Ag2S4 (2AgS2-1) 0.07 eV/atom
Ag4S6 (2Ag2S3-1) 0.07 eV/atom
Ag2I6 (2AgI3-3) 0.07 eV/atom
Ag2I6 (2AgI3-4) 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
CuI2 (1CuI2-3) 0.09 eV/atom
Cu2I6 (2CuI3-2) 0.10 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
Ag2I2S2 (2AgIS-1) 0.17 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
AgI -0.27 eV/atom
Cu6S6 -0.21 eV/atom
CuI -0.16 eV/atom
Cu2S4 -0.12 eV/atom
Ag4S2 -0.07 eV/atom
Ag4 0.00 eV/atom
Cu 0.00 eV/atom
I4 0.00 eV/atom
S48 0.00 eV/atom

Miscellaneous details
Unique ID 1AgCu2I2S2-1
Number of atoms 7
Number of species 4
Formula AgCu2I2S2
Reduced formula AgCu2I2S2
Stoichiometry AB2C2D2
Unit cell area [Å2] 19.028
Original file-system folder /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB2C2D2/AgCu2I2S2/AgCu2I2S2-6b820d605278
Old uid AgCu2I2S2-59020005bf53
Space group (bulk in AA-stacking) Pm
Space group number (bulk in AA-stacking) 6
Miscellaneous details
Point group m
Inversion symmetry No
Layer group number 11
Layer group pm11
2D Bravais type Rectangular (op)
Thickness [Å] 6.481
Structure origin Lyngby22_CDVAE
Dynamically stable Unknown
Energy [eV] -21.498
Energy above convex hull [eV/atom] 0.173
Heat of formation [eV/atom] -0.027
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