| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.567 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Band gap (HSE06) [eV] | 1.134 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | MnS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 9.719 |
| Thickness [Å] | 2.642 |
| MnS2 (1MnS2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.57 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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 | 55.85 | 6.71 | 0.07 |
| yy | 7.51 | 55.99 | 0.08 |
| xy | 0.00 | 0.00 | 47.51 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 47.51 N/m |
| Eigenvalue 1 | 48.82 N/m |
| Eigenvalue 2 | 63.02 N/m |
| Total magnetic moment [μB] | 2.964 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.133 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.133 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 1.563 |
| Single-ion anisotropy (out-of-plane) [meV] | -0.115 |
| Anisotropic exchange (out-of-plane) [meV] | 0.007 |
| Maximum value of Sz at magnetic sites | 1.500 |
| Number of nearest neighbors | 6 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mn | 2.933 | 0.006 |
| 1 | S | -0.021 | 0.003 |
| 2 | S | -0.021 | 0.003 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.722 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.134 |
| Direct band gap (HSE06) | 1.447 |
| Valence band maximum wrt. vacuum (HSE06) | -5.915 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.781 |
| ZMnij | ux | uy | uz |
| Px | 5.31 | -0.03 | 0.01 |
| Py | -0.01 | 5.31 | -0.02 |
| Pz | 0.00 | -0.00 | 0.18 |
| ZSij | ux | uy | uz |
| Px | -2.64 | 0.01 | -0.01 |
| Py | 0.00 | -2.64 | 0.01 |
| Pz | -0.00 | 0.00 | -0.09 |
| ZSij | ux | uy | uz |
| Px | -2.64 | 0.01 | -0.01 |
| Py | 0.00 | -2.64 | 0.01 |
| Pz | -0.00 | 0.00 | -0.09 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mn | 1.22 |
| 1 | S | -0.61 |
| 2 | S | -0.61 |
| Spin spiral properties | |
|---|---|
| Qmin | [0.119 0.119 0. ] |
| Band gap (Qmin) [eV] | 0.00 |
| Spiral bandwidth [meV] | 48.8 |
| Spin–orbit properties @ Qmin | |
|---|---|
| Spin–orbit bandwidth [meV] | 0.3 |
| Spin–orbit minimum (θ, φ) | (2.0, 0.0) |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 16.806 |
| Interband polarizability (y) [Å] | 16.806 |
| Interband polarizability (z) [Å] | 0.350 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 5.15 |
| Phonons only (y) | 5.14 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 21.96 |
| Total (phonons + electrons) (y) | 21.95 |
| Total (phonons + electrons) (z) | 0.35 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1MnS2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | MnS2 |
| Reduced formula | MnS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 9.719 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/MnS2/MnS2-a1fb52b45531 |
| Old uid | MnS2-a1fb52b45531 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.642 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.140 |
| Vacuum level [eV] | 3.588 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.722 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.134 |
| Direct band gap (HSE06) [eV] | 1.447 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (HSE) [eV] | -5.348 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.915 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.781 |
| Interband polarizability (x) [Å] | 16.806 |
| Interband polarizability (y) [Å] | 16.806 |
| Interband polarizability (z) [Å] | 0.350 |
| Static polarizability (phonons) (x) [Å] | 5.154 |
| Static polarizability (phonons + electrons) (x) [Å] | 21.959 |
| Static polarizability (phonons) (y) [Å] | 5.140 |
| Static polarizability (phonons + electrons) (y) [Å] | 21.945 |
| Static polarizability (phonons) (z) [Å] | 0.004 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.353 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -19.573 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 2.964 |
| Spin axis | x |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.133 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.133 |
| Nearest neighbor exchange coupling [meV] | 1.563 |
| Anisotropic exchange (out-of-plane) [meV] | 0.007 |
| Single-ion anisotropy (out-of-plane) [meV] | -0.115 |
| Maximum value of Sz at magnetic sites | 1.500 |
| Number of nearest neighbors | 6 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.567 |
