| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.215 |
| Heat of formation [eV/atom] | 0.121 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| Space group number (bulk in AA-stacking) | 14 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Cu4Se2S12 |
| Stoichiometry | AB2C6 |
| Number of atoms | 18 |
| Unit cell area [Å2] | 71.746 |
| Thickness [Å] | 3.545 |
| Se2Cu4S12 (2SeCu2S6-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.12 |
| Energy above convex hull [eV/atom] | 0.22 |
| 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 |
| Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
| Se2Cu4 (2SeCu2-1) | -0.11 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 |
| Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
| Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
| Se5Cu6 (1Se5Cu6-1) | -0.07 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 |
| 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 |
| Cu2Se4 (2CuSe2-2) | 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 | 2SeCu2S6-1 |
| Number of atoms | 18 |
| Number of species | 3 |
| Formula | Cu4Se2S12 |
| Reduced formula | Cu2SeS6 |
| Stoichiometry | AB2C6 |
| Unit cell area [Å2] | 71.746 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2C6/SeCu2S6/Se2Cu4S12-453c748cbfea |
| Old uid | Se2Cu4S12-29697895e2c6 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Space group number (bulk in AA-stacking) | 14 |
| Miscellaneous details | |
|---|---|
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.545 |
| Structure origin | Lyngby22_LDP |
| Dynamically stable | Unknown |
| Energy [eV] | -68.430 |
| Energy above convex hull [eV/atom] | 0.215 |
| Heat of formation [eV/atom] | 0.121 |
