| Structure info | |
|---|---|
| Layer group | p1 |
| Layer group number | 1 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.143 |
| Heat of formation [eV/atom] | -0.022 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Symmetries | |
|---|---|
| 2D Bravais type | Oblique (mp) |
| Layer group number | 1 |
| Layer group | p1 |
| Space group number (bulk in AA-stacking) | 1 |
| Space group (bulk in AA-stacking) | P1 |
| Point group | 1 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | AgI3CuS |
| Stoichiometry | ABCD3 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 25.896 |
| Thickness [Å] | 4.412 |
| AgCuSI3 (1AgCuSI3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.02 |
| Energy above convex hull [eV/atom] | 0.14 |
| 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 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AgCuSI3-1 |
| Number of atoms | 6 |
| Number of species | 4 |
| Formula | AgI3CuS |
| Reduced formula | AgI3CuS |
| Stoichiometry | ABCD3 |
| Unit cell area [Å2] | 25.896 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABCD3/AgCuSI3/AgCuSI3-192ca2fbf650 |
| Old uid | AgCuSI3-628fe143efe2 |
| Space group (bulk in AA-stacking) | P1 |
| Space group number (bulk in AA-stacking) | 1 |
| Miscellaneous details | |
|---|---|
| Point group | 1 |
| Inversion symmetry | No |
| Layer group number | 1 |
| Layer group | p1 |
| 2D Bravais type | Oblique (mp) |
| Thickness [Å] | 4.412 |
| Structure origin | Lyngby22_CDVAE |
| Dynamically stable | Unknown |
| Energy [eV] | -15.163 |
| Energy above convex hull [eV/atom] | 0.143 |
| Heat of formation [eV/atom] | -0.022 |
