| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.064 |
| Heat of formation [eV/atom] | -0.369 |
| 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) | 156 |
| Space group (bulk in AA-stacking) | P3m1 |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Sn9S12 |
| Stoichiometry | A3B4 |
| Number of atoms | 21 |
| Unit cell area [Å2] | 39.325 |
| Thickness [Å] | 10.560 |
| Sn9S12 (3Sn3S4-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.37 |
| 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 | 64.69 | -0.17 | -0.08 |
| yy | 0.10 | 64.60 | -0.06 |
| xy | -0.16 | 0.02 | 67.32 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 64.65 N/m |
| Eigenvalue 1 | 64.65 N/m |
| Eigenvalue 2 | 67.32 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.485 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Sn | 0.91 |
| 1 | S | -0.83 |
| 2 | S | -0.81 |
| 3 | Sn | 1.25 |
| 4 | S | -0.77 |
| 5 | S | -0.91 |
| 6 | Sn | 0.91 |
| 7 | S | -0.83 |
| 8 | S | -0.81 |
| 9 | Sn | 1.25 |
| 10 | S | -0.77 |
| 11 | S | -0.91 |
| 12 | Sn | 0.91 |
| 13 | S | -0.83 |
| 14 | S | -0.81 |
| 15 | Sn | 1.25 |
| 16 | S | -0.77 |
| 17 | S | -0.91 |
| 18 | Sn | 1.17 |
| 19 | Sn | 1.17 |
| 20 | Sn | 1.17 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3Sn3S4-1 |
| Number of atoms | 21 |
| Number of species | 2 |
| Formula | Sn9S12 |
| Reduced formula | Sn3S4 |
| Stoichiometry | A3B4 |
| Unit cell area [Å2] | 39.325 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Sn3S4/Sn9S12-32b29d1c02ec |
| Old uid | Sn9S12-34554ab2fb5c |
| Space group (bulk in AA-stacking) | P3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 10.560 |
| 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] | 5.747 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.485 |
| Dynamically stable | Unknown |
| Energy [eV] | -93.198 |
| 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] | 0.064 |
| Heat of formation [eV/atom] | -0.369 |
