| Structure info | |
|---|---|
| Layer group | p1 |
| Layer group number | 1 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.113 |
| Heat of formation [eV/atom] | -0.030 |
| 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 | I3Cu3SeS3 |
| Stoichiometry | AB3C3D3 |
| Number of atoms | 10 |
| Unit cell area [Å2] | 28.752 |
| Thickness [Å] | 7.648 |
| SeCu3I3S3 (1SeCu3I3S3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.03 |
| Energy above convex hull [eV/atom] | 0.11 |
| Monolayers from C2DB | |
|---|---|
| S4Cu6 (2S2Cu3-1) | -0.21 eV/atom |
| S4Cu6 (2S2Cu3-2) | -0.21 eV/atom |
| Cu2I2 (2CuI-1) | -0.17 eV/atom |
| S2Cu4 (2SCu2-1) | -0.16 eV/atom |
| Cu2I2 (2CuI-2) | -0.16 eV/atom |
| Cu3I3 (3CuI-1) | -0.15 eV/atom |
| Cu4I4Se4 (4CuISe-1) | -0.15 eV/atom |
| Cu2I2Se4 (2CuISe2-1) | -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 |
| S4Cu6 (2S2Cu3-3) | -0.12 eV/atom |
| Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
| Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
| Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
| Se2Cu4 (2SeCu2-1) | -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 |
| 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 |
| Cu3I3 (3CuI-4) | -0.09 eV/atom |
| Cu2I4 (2CuI2-1) | -0.09 eV/atom |
| SeCu2I2 (1SeCu2I2-1) | -0.09 eV/atom |
| Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
| Cu2S2 (2CuS-2) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
| Cu4I4 (4CuI-2) | -0.09 eV/atom |
| CuI (1CuI-1) | -0.08 eV/atom |
| Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
| Cu4I8 (4CuI2-1) | -0.08 eV/atom |
| Cu4I8 (4CuI2-2) | -0.08 eV/atom |
| Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
| Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
| Se5Cu6 (1Se5Cu6-1) | -0.07 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 |
| Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
| Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
| Cu2S4 (2CuS2-1) | -0.03 eV/atom |
| SeCu3I3S3, (1SeCu3I3S3-1) | -0.03 eV/atom |
| Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
| Cu2I2Se2 (2CuISe-1) | -0.00 eV/atom |
| Cu2S2 (2CuS-4) | -0.00 eV/atom |
| Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
| Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
| CuSe2 (1CuSe2-1) | 0.03 eV/atom |
| Cu2S2 (2CuS-5) | 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 |
| CuI2 (1CuI2-3) | 0.09 eV/atom |
| Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
| Cu2I6 (2CuI3-2) | 0.10 eV/atom |
| SCu2 (1SCu2-1) | 0.12 eV/atom |
| Se2Cu4S12 (2SeCu2S6-1) | 0.12 eV/atom |
| CuSe2 (1CuSe2-2) | 0.12 eV/atom |
| Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
| SeCu2 (1SeCu2-1) | 0.14 eV/atom |
| Cu4S14 (2Cu2S7-1) | 0.15 eV/atom |
| CuS2 (1CuS2-1) | 0.16 eV/atom |
| CuSe2 (1CuSe2-3) | 0.17 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| CuS2 (1CuS2-2) | 0.22 eV/atom |
| SeCu2S3 (1SeCu2S3-1) | 0.24 eV/atom |
| Cu2S5 (1Cu2S5-1) | 0.27 eV/atom |
| CuS2 (1CuS2-3) | 0.28 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| SeCu2S4 (1SeCu2S4-1) | 0.30 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Miscellaneous details | |
|---|---|
| Unique ID | 1SeCu3I3S3-1 |
| Number of atoms | 10 |
| Number of species | 4 |
| Formula | I3Cu3SeS3 |
| Reduced formula | I3Cu3SeS3 |
| Stoichiometry | AB3C3D3 |
| Unit cell area [Å2] | 28.752 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB3C3D3/SeCu3I3S3/SeCu3I3S3-f6dc2a77d1f7 |
| Old uid | SeCu3I3S3-455e8530e0ce |
| 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] | 7.648 |
| Structure origin | Lyngby22_CDVAE |
| Dynamically stable | Unknown |
| Energy [eV] | -31.482 |
| Energy above convex hull [eV/atom] | 0.113 |
| Heat of formation [eV/atom] | -0.030 |
