| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.333 |
| Heat of formation [eV/atom] | -0.234 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| 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 | MnS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 12.078 |
| Thickness [Å] | 2.414 |
| MnS2 (1MnS2-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.23 |
| Energy above convex hull [eV/atom] | 0.33 |
| Monolayers from C2DB | |
|---|---|
| MnS2 (1MnS2-1) | -0.57 eV/atom |
| Mn3S4 (1Mn3S4-1) | -0.49 eV/atom |
| Mn2S2 (2MnS-1) | -0.49 eV/atom |
| MnS2 (1MnS2-2) | -0.45 eV/atom |
| Mn4S4 (4MnS-1) | -0.43 eV/atom |
| Mn2S2 (2MnS-2) | -0.41 eV/atom |
| Mn2S4 (2MnS2-1) | -0.40 eV/atom |
| Mn2S2 (2MnS-3) | -0.37 eV/atom |
| Mn2S2 (2MnS-4) | -0.35 eV/atom |
| MnS2, (1MnS2-3) | -0.23 eV/atom |
| Mn2S2 (2MnS-5) | -0.19 eV/atom |
| Mn2S2 (2MnS-6) | -0.18 eV/atom |
| Mn2S2 (2MnS-7) | -0.18 eV/atom |
| Mn2S10 (2MnS5-1) | 0.03 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 33.06 | 8.20 | -0.01 |
| yy | 8.33 | 33.39 | -0.01 |
| xy | 0.00 | 0.00 | 17.13 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 17.13 N/m |
| Eigenvalue 1 | 24.96 N/m |
| Eigenvalue 2 | 41.49 N/m |
| Total magnetic moment [μB] | 0.838 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.001 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.001 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | -3.011 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | -0.012 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 4 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mn | 0.842 | -0.002 |
| 1 | S | -0.013 | 0.002 |
| 2 | S | -0.013 | 0.002 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.326 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mn | 1.01 |
| 1 | S | -0.51 |
| 2 | S | -0.51 |
| Spin spiral properties | |
|---|---|
| Qmin | [0.5 0.5 0. ] |
| Band gap (Qmin) [eV] | 0.00 |
| Spiral bandwidth [meV] | 42.0 |
| Spin–orbit properties @ Qmin | |
|---|---|
| Spin–orbit bandwidth [meV] | 0.3 |
| Spin–orbit minimum (θ, φ) | (90.0, 224.0) |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 21.909 |
| Interband polarizability (y) [Å] | 22.179 |
| Interband polarizability (z) [Å] | 0.360 |
| Plasma frequency (x) [eV Å0.5] | 6.321 |
| Plasma frequency (y) [eV Å0.5] | 6.321 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1MnS2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | MnS2 |
| Reduced formula | MnS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 12.078 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/MnS2/MnS2-1230277a492e |
| Old uid | MnS2-1230277a492e |
| 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] | 2.414 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.676 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.326 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 21.909 |
| Interband polarizability (y) [Å] | 22.179 |
| Interband polarizability (z) [Å] | 0.360 |
| Plasma frequency (x) [eV Å0.5] | 6.321 |
| Plasma frequency (y) [eV Å0.5] | 6.321 |
| Energy [eV] | -18.575 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 0.838 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.001 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.001 |
| Nearest neighbor exchange coupling [meV] | -3.011 |
| Anisotropic exchange (out-of-plane) [meV] | -0.012 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 4 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Energy above convex hull [eV/atom] | 0.333 |
| Heat of formation [eV/atom] | -0.234 |
