| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.115 |
| Heat of formation [eV/atom] | -0.451 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | MnS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 8.275 |
| Thickness [Å] | 2.846 |
| MnS2 (1MnS2-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.45 |
| Energy above convex hull [eV/atom] | 0.12 |
| 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] | -2.47 |
| Cij (N/m) | xx | yy | xy |
| xx | 87.90 | 36.73 | 0.01 |
| yy | 36.80 | 87.77 | 0.01 |
| xy | 0.00 | 0.00 | 51.90 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 51.07 N/m |
| Eigenvalue 1 | 51.90 N/m |
| Eigenvalue 2 | 124.60 N/m |
| Total magnetic moment [μB] | 1.000 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.415 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.415 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | -2.565 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | 0.745 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 6 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mn | 1.184 | -0.035 |
| 1 | S | -0.060 | 0.004 |
| 2 | S | -0.060 | 0.004 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.242 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mn | 0.97 |
| 1 | S | -0.48 |
| 2 | S | -0.49 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 27.854 |
| Interband polarizability (y) [Å] | 27.854 |
| Interband polarizability (z) [Å] | 0.382 |
| Plasma frequency (x) [eV Å0.5] | 4.747 |
| Plasma frequency (y) [eV Å0.5] | 4.747 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1MnS2-2 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | MnS2 |
| Reduced formula | MnS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 8.275 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/MnS2/MnS2-97234046352a |
| Old uid | MnS2-97234046352a |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.846 |
| 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] | 4.126 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -5.242 |
| minhessianeig | -2.471 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 27.854 |
| Interband polarizability (y) [Å] | 27.854 |
| Interband polarizability (z) [Å] | 0.382 |
| Plasma frequency (x) [eV Å0.5] | 4.747 |
| Plasma frequency (y) [eV Å0.5] | 4.747 |
| Energy [eV] | -19.227 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.415 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.415 |
| Nearest neighbor exchange coupling [meV] | -2.565 |
| Anisotropic exchange (out-of-plane) [meV] | 0.745 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 6 |
| Energy above convex hull [eV/atom] | 0.115 |
| Heat of formation [eV/atom] | -0.451 |
