| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.082 |
| Heat of formation [eV/atom] | -0.319 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.438 |
| Band gap (HSE06) [eV] | 2.509 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | SnS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 14.300 |
| Thickness [Å] | 3.074 |
| SnS2 (1SnS2-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.32 |
| Energy above convex hull [eV/atom] | 0.08 |
| 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] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -1.88 | -1.88 | 0.00 |
| M | 2.07 | 2.07 | 0.00 |
| X | -4.90 | -0.11 | 0.00 |
| kVBM | -4.90 | -0.11 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 0.39 | -4.40 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -4.51 | -4.51 | 0.00 |
| M | 0.37 | 0.37 | -0.00 |
| X | -9.56 | -0.53 | 0.00 |
| kCBM | -4.51 | -4.51 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 53.00 | -2.80 | -0.00 |
| yy | -2.80 | 53.00 | -0.00 |
| xy | 0.00 | 0.00 | 1.13 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.13 N/m |
| Eigenvalue 1 | 50.20 N/m |
| Eigenvalue 2 | 55.80 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | 0.00 | -0.00 |
| y | 0.00 | 0.00 | 0.00 |
| z | -0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.00 |
| y | -0.00 | 0.00 | 0.00 |
| z | 0.02 | -0.02 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.438 |
| Direct band gap (PBE) | 1.689 |
| Valence band maximum wrt. vacuum (PBE) | -6.118 |
| Conduction band minimum wrt. vacuum (PBE) | -4.679 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.509 |
| Direct band gap (HSE06) | 2.724 |
| Valence band maximum wrt. vacuum (HSE06) | -6.879 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.370 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.60 m0 |
| Max eff. mass | 3.49 m0 |
| DOS eff. mass | 1.32 m0 |
| Crystal coordinates | [0.000, 0.497] |
| Warping parameter | -0.007 |
| Barrier height | > 9.8 meV |
| Distance to barrier | > 0.0165 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.33 m0 |
| Max eff. mass | ∞ |
| DOS eff. mass | ∞ |
| Crystal coordinates | [-0.000, 0.001] |
| Warping parameter | 0.040 |
| Barrier height | > 89.2 meV |
| Distance to barrier | > 0.0165 Å-1 |
| ZSnij | ux | uy | uz |
| Px | 3.68 | -0.00 | 0.00 |
| Py | -0.00 | 3.68 | 0.00 |
| Pz | 0.00 | -0.00 | 0.48 |
| ZSij | ux | uy | uz |
| Px | -2.74 | -0.00 | 0.00 |
| Py | 0.00 | -0.94 | -0.00 |
| Pz | 0.00 | 0.00 | -0.24 |
| ZSij | ux | uy | uz |
| Px | -0.94 | -0.00 | -0.00 |
| Py | -0.00 | -2.74 | -0.00 |
| Pz | -0.00 | -0.00 | -0.24 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Sn | 1.45 |
| 1 | S | -0.73 |
| 2 | S | -0.73 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.094 |
| Interband polarizability (y) [Å] | 2.094 |
| Interband polarizability (z) [Å] | 0.355 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.73 |
| Phonons only (y) | 2.72 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 4.82 |
| Total (phonons + electrons) (y) | 4.82 |
| Total (phonons + electrons) (z) | 0.37 |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=-yyz=-yzy |
| Others | 0=xxx=yyy=xxy=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xyx= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz |
| zxx | zxx=-zyy |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=-yyz=-yzy |
| Others | 0=xxx=yyy=xyx=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xxy= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz |
| zxx | zxx=-zyy |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.1 | 3 |
| Mode 2 | 81.1 | 2 |
| Mode 3 | 307. | 2 |
| Mode 4 | 309.7 | 1 |
| Mode 5 | 385.5 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1SnS2-2 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | SnS2 |
| Reduced formula | SnS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 14.300 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/SnS2/SnS2-08a9307b286e |
| Old uid | SnS2-08a9307b286e |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.074 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.438 |
| Direct band gap (PBE) [eV] | 1.689 |
| gap_dir_nosoc | 1.709 |
| Vacuum level [eV] | 2.879 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.399 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.118 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.679 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.509 |
| Direct band gap (HSE06) [eV] | 2.724 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.625 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.879 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.370 |
| Interband polarizability (x) [Å] | 2.094 |
| Interband polarizability (y) [Å] | 2.094 |
| Interband polarizability (z) [Å] | 0.355 |
| Static polarizability (phonons) (x) [Å] | 2.725 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.819 |
| Static polarizability (phonons) (y) [Å] | 2.723 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.817 |
| Static polarizability (phonons) (z) [Å] | 0.011 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.366 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -13.170 |
| Magnetic | No |
| 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] | 0.082 |
| Heat of formation [eV/atom] | -0.319 |
