| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.062 |
| Heat of formation [eV/atom] | -0.362 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.023 |
| Symmetries | |
|---|---|
| Layer group number | -1 |
| Layer group | ? |
| Space group number (bulk in AA-stacking) | 157 |
| Space group (bulk in AA-stacking) | P31m |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Sn8S12 |
| Stoichiometry | A2B3 |
| Number of atoms | 20 |
| Unit cell area [Å2] | 38.631 |
| Thickness [Å] | 9.687 |
| Sn8S12 (4Sn2S3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.36 |
| Energy above convex hull [eV/atom] | 0.06 |
| Monolayers from C2DB | |
|---|---|
| S4Sn4 (4SSn-1) | -0.42 eV/atom |
| S2Sn2 (2SSn-1) | -0.41 eV/atom |
| SnS2 (1SnS2-1) | -0.40 eV/atom |
| S2Sn2 (2SSn-2) | -0.40 eV/atom |
| Sn7S12 (1Sn7S12-1) | -0.38 eV/atom |
| Sn9S12 (3Sn3S4-1) | -0.37 eV/atom |
| Sn8S12, (4Sn2S3-1) | -0.36 eV/atom |
| SSn (1SSn-1) | -0.34 eV/atom |
| SnS2 (1SnS2-2) | -0.32 eV/atom |
| SnS2 (1SnS2-3) | -0.12 eV/atom |
| Sn2S4 (2SnS2-1) | -0.10 eV/atom |
| S2Sn2 (2SSn-3) | -0.10 eV/atom |
| Sn2S6 (2SnS3-1) | -0.08 eV/atom |
| S2Sn2 (2SSn-4) | -0.02 eV/atom |
| Sn4 (4Sn-1) | 0.26 eV/atom |
| Sn2 (2Sn-1) | 0.44 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 86.57 | 24.08 | -0.05 |
| yy | 24.02 | 86.38 | -0.01 |
| xy | -0.02 | 0.02 | 62.67 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 62.42 N/m |
| Eigenvalue 1 | 62.67 N/m |
| Eigenvalue 2 | 110.53 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.023 |
| Direct band gap (PBE) | 0.033 |
| Valence band maximum wrt. vacuum (PBE) | -5.470 |
| Conduction band minimum wrt. vacuum (PBE) | -5.447 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Sn | 1.31 |
| 1 | S | -0.88 |
| 2 | S | -0.77 |
| 3 | Sn | 1.27 |
| 4 | S | -0.76 |
| 5 | S | -0.88 |
| 6 | Sn | 1.06 |
| 7 | S | -0.88 |
| 8 | S | -0.77 |
| 9 | Sn | 1.27 |
| 10 | S | -0.75 |
| 11 | S | -0.88 |
| 12 | Sn | 1.31 |
| 13 | S | -0.88 |
| 14 | S | -0.77 |
| 15 | Sn | 1.27 |
| 16 | S | -0.76 |
| 17 | S | -0.88 |
| 18 | Sn | 1.18 |
| 19 | Sn | 1.18 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4Sn2S3-1 |
| Number of atoms | 20 |
| Number of species | 2 |
| Formula | Sn8S12 |
| Reduced formula | Sn2S3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 38.631 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A2B3/Sn2S3/Sn8S12-33c25d53bcbc |
| Old uid | Sn8S12-7debe33c5caa |
| Space group (bulk in AA-stacking) | P31m |
| Space group number (bulk in AA-stacking) | 157 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 9.687 |
| Structure origin | Americo23_ic |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 0.023 |
| Direct band gap (PBE) [eV] | 0.033 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 5.591 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.459 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.470 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.447 |
| Dynamically stable | Unknown |
| Energy [eV] | -88.623 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.062 |
| Heat of formation [eV/atom] | -0.362 |
