| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.035 |
| Heat of formation [eV/atom] | -0.378 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| Layer group number | -1 |
| Layer group | ? |
| Space group number (bulk in AA-stacking) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Sn7S12 |
| Stoichiometry | A7B12 |
| Number of atoms | 19 |
| Unit cell area [Å2] | 36.891 |
| Thickness [Å] | 9.612 |
| Sn7S12 (1Sn7S12-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.38 |
| Energy above convex hull [eV/atom] | 0.04 |
| 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 | 104.40 | 45.08 | 0.08 |
| yy | 43.59 | 105.19 | 0.06 |
| xy | 0.04 | -0.02 | 63.77 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 60.47 N/m |
| Eigenvalue 1 | 63.77 N/m |
| Eigenvalue 2 | 149.12 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.089 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Sn7S12-1 |
| Number of atoms | 19 |
| Number of species | 2 |
| Formula | Sn7S12 |
| Reduced formula | Sn7S12 |
| Stoichiometry | A7B12 |
| Unit cell area [Å2] | 36.891 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A7B12/Sn7S12/Sn7S12-bc8b8273e9b0 |
| Old uid | Sn7S12-ea7d2c0156b5 |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 9.612 |
| Miscellaneous details | |
|---|---|
| Structure origin | Americo23_ic |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 5.535 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.089 |
| Dynamically stable | Unknown |
| Energy [eV] | -84.510 |
| 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] | 0.035 |
| Heat of formation [eV/atom] | -0.378 |
