| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.186 |
| Heat of formation [eV/atom] | 0.080 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| 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 | AgCuSe2 |
| Stoichiometry | ABC2 |
| Number of atoms | 4 |
| Unit cell area [Å2] | 12.954 |
| Thickness [Å] | 3.916 |
| AgCuSe2 (1AgCuSe2-2) | |
|---|---|
| Heat of formation [eV/atom] | 0.08 |
| Energy above convex hull [eV/atom] | 0.19 |
| Monolayers from C2DB | |
|---|---|
| Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
| Se2Cu4 (2SeCu2-1) | -0.11 eV/atom |
| Se2Ag4 (2SeAg2-1) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
| Ag2Cu2Se2 (2AgCuSe-1) | -0.07 eV/atom |
| Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
| Se8Ag16 (8SeAg2-1) | -0.07 eV/atom |
| Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
| Ag2Cu2Se2 (2AgCuSe-2) | -0.06 eV/atom |
| AgCu2Se2 (1AgCu2Se2-1) | -0.06 eV/atom |
| Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
| Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
| Ag4Se4 (4AgSe-1) | -0.02 eV/atom |
| Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
| Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
| Ag2Se2 (2AgSe-1) | 0.02 eV/atom |
| CuSe2 (1CuSe2-1) | 0.03 eV/atom |
| Ag8Se12 (4Ag2Se3-1) | 0.03 eV/atom |
| AgCuSe2 (1AgCuSe2-1) | 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 |
| AgCuSe2, (1AgCuSe2-2) | 0.08 eV/atom |
| Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
| AgSe2 (1AgSe2-1) | 0.11 eV/atom |
| CuSe2 (1CuSe2-2) | 0.12 eV/atom |
| Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
| SeCu2 (1SeCu2-1) | 0.14 eV/atom |
| SeAg2 (1SeAg2-1) | 0.15 eV/atom |
| Ag2Se2 (2AgSe-4) | 0.15 eV/atom |
| CuSe2 (1CuSe2-3) | 0.17 eV/atom |
| Ag2Se2 (2AgSe-5) | 0.18 eV/atom |
| Ag2Se4 (2AgSe2-2) | 0.19 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| AgSe2 (1AgSe2-2) | 0.22 eV/atom |
| Ag2Se2 (2AgSe-6) | 0.27 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| AgSe2 (1AgSe2-3) | 0.32 eV/atom |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AgCuSe2-2 |
| Number of atoms | 4 |
| Number of species | 3 |
| Formula | AgCuSe2 |
| Reduced formula | AgCuSe2 |
| Stoichiometry | ABC2 |
| Unit cell area [Å2] | 12.954 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABC2/AgCuSe2/AgCuSe2-247f8fd28358 |
| Old uid | AgCuSe2-6d13eec66774 |
| 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] | 3.916 |
| Structure origin | Lyngby22_CDVAE |
| Dynamically stable | Unknown |
| Energy [eV] | -13.163 |
| Energy above convex hull [eV/atom] | 0.186 |
| Heat of formation [eV/atom] | 0.080 |
