| Structure info | |
|---|---|
| Layer group | p6/mmm |
| Layer group number | 80 |
| Structure origin | exfoliated02-21 |
| ICSD id of parent bulk structure | ICSD 23448 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.261 |
| Heat of formation [eV/atom] | 0.261 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 80 |
| Layer group | p6/mmm |
| Space group number (bulk in AA-stacking) | 191 |
| Space group (bulk in AA-stacking) | P6/mmm |
| Point group | 6/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | K |
| Stoichiometry | A |
| Number of atoms | 1 |
| Unit cell area [Å2] | 16.080 |
| Thickness [Å] | 0.000 |
| K (1K-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.26 |
| Energy above convex hull [eV/atom] | 0.26 |
| Monolayers from C2DB | |
|---|---|
| K, (1K-1) | 0.26 eV/atom |
| Bulk crystals from OQMD123 | |
|---|---|
| K4 | 0.00 eV/atom |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -2.398 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | K | 0.00 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1K-1 |
| Number of atoms | 1 |
| Number of species | 1 |
| Formula | K |
| Reduced formula | K |
| Stoichiometry | A |
| Unit cell area [Å2] | 16.080 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/3el/K3Sn3S6 |
| Old uid | K-93decca00bc8 |
| Space group (bulk in AA-stacking) | P6/mmm |
| Space group number (bulk in AA-stacking) | 191 |
| Point group | 6/mmm |
| Inversion symmetry | Yes |
| Layer group number | 80 |
| Layer group | p6/mmm |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 0.000 |
| Miscellaneous details | |
|---|---|
| Structure origin | exfoliated02-21 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 0.577 |
| Fermi level wrt. vacuum (PBE) [eV] | -2.398 |
| Dynamically stable | Unknown |
| Energy [eV] | -0.958 |
| ICSD id of parent bulk structure | ICSD 23448 |
| 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] | 0.261 |
| Heat of formation [eV/atom] | 0.261 |
