| Structure info | |
|---|---|
| Layer group | p4/mmm |
| Layer group number | 61 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.433 |
| Heat of formation [eV/atom] | -0.025 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Topology | C_M=2 |
| Band gap (PBE) [eV] | 0.067 |
| Band gap (HSE06) [eV] | 0.075 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 61 |
| Layer group | p4/mmm |
| Space group number (bulk in AA-stacking) | 123 |
| Space group (bulk in AA-stacking) | P4/mmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Sn2S2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 31.089 |
| Thickness [Å] | 0.000 |
| S2Sn2 (2SSn-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.02 |
| Energy above convex hull [eV/atom] | 0.43 |
| 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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -7.26 |
| Cij (N/m) | xx | yy | xy |
| xx | 51.64 | 7.35 | -0.00 |
| yy | 7.35 | 51.64 | -0.00 |
| xy | 0.00 | 0.00 | 1.28 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.28 N/m |
| Eigenvalue 1 | 44.29 N/m |
| Eigenvalue 2 | 58.99 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.067 |
| Direct band gap (PBE) | 0.121 |
| Valence band maximum wrt. vacuum (PBE) | -3.881 |
| Conduction band minimum wrt. vacuum (PBE) | -3.814 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.075 |
| Direct band gap (HSE06) | 0.145 |
| Valence band maximum wrt. vacuum (HSE06) | -3.746 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.671 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.08 m0 |
| Max eff. mass | 0.78 m0 |
| DOS eff. mass | 0.26 m0 |
| Crystal coordinates | [0.412, 0.463] |
| Warping parameter | -0.000 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.11 m0 |
| Max eff. mass | 0.51 m0 |
| DOS eff. mass | 0.24 m0 |
| Crystal coordinates | [0.418, 0.418] |
| Warping parameter | 0.043 |
| Barrier height | > 68.9 meV |
| Distance to barrier | > 0.015 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Sn | 1.03 |
| 1 | Sn | 1.03 |
| 2 | S | -1.04 |
| 3 | S | -1.04 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 5.678 |
| Interband polarizability (y) [Å] | 5.678 |
| Interband polarizability (z) [Å] | 0.219 |
| Plasma frequency (x) [eV Å0.5] | 1.844 |
| Plasma frequency (y) [eV Å0.5] | 1.844 |
| Exciton binding energy (BSE) [eV] | 0.34 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SSn-4 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Sn2S2 |
| Reduced formula | SnS |
| Stoichiometry | AB |
| Unit cell area [Å2] | 31.089 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SSn/S2Sn2-b8e2ee0faa87 |
| Old uid | S2Sn2-b8e2ee0faa87 |
| Space group (bulk in AA-stacking) | P4/mmm |
| Space group number (bulk in AA-stacking) | 123 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 61 |
| Layer group | p4/mmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 0.000 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.067 |
| Direct band gap (PBE) [eV] | 0.121 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.135 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.847 |
| Miscellaneous details | |
|---|---|
| Valence band maximum wrt. vacuum (PBE) [eV] | -3.881 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.814 |
| minhessianeig | -7.261 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 0.075 |
| Direct band gap (HSE06) [eV] | 0.145 |
| Fermi level wrt. vacuum (HSE) [eV] | -3.728 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -3.746 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.671 |
| E_B | 0.343 |
| Interband polarizability (x) [Å] | 5.678 |
| Interband polarizability (y) [Å] | 5.678 |
| Interband polarizability (z) [Å] | 0.219 |
| Plasma frequency (x) [eV Å0.5] | 1.844 |
| Plasma frequency (y) [eV Å0.5] | 1.844 |
| Energy [eV] | -16.367 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Topology | C_M=2 |
| Energy above convex hull [eV/atom] | 0.433 |
| Heat of formation [eV/atom] | -0.025 |
