| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.077 |
| Heat of formation [eV/atom] | -0.412 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 64 |
| Layer group | p4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Space group (bulk in AA-stacking) | P4/nmm |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Mn2S2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 10.021 |
| Thickness [Å] | 3.183 |
| Mn2S2 (2MnS-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.41 |
| Energy above convex hull [eV/atom] | 0.08 |
| 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 | 121.88 | 33.85 | 0.11 |
| yy | 33.94 | 121.78 | 0.11 |
| xy | -0.00 | 0.00 | 108.45 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 87.93 N/m |
| Eigenvalue 1 | 108.45 N/m |
| Eigenvalue 2 | 155.72 N/m |
| Total magnetic moment [μB] | 5.351 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.229 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.229 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | -4.082 |
| Single-ion anisotropy (out-of-plane) [meV] | -0.127 |
| Anisotropic exchange (out-of-plane) [meV] | 0.007 |
| Maximum value of Sz at magnetic sites | 1.500 |
| Number of nearest neighbors | 8 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | S | -0.030 | 0.001 |
| 1 | S | -0.030 | 0.001 |
| 2 | Mn | 2.618 | 0.038 |
| 3 | Mn | 2.618 | 0.038 |
| 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) | -4.470 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -0.82 |
| 1 | S | -0.82 |
| 2 | Mn | 0.82 |
| 3 | Mn | 0.82 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 15.606 |
| Interband polarizability (y) [Å] | 15.583 |
| Interband polarizability (z) [Å] | 0.406 |
| Plasma frequency (x) [eV Å0.5] | 8.400 |
| Plasma frequency (y) [eV Å0.5] | 8.408 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2MnS-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Mn2S2 |
| Reduced formula | MnS |
| Stoichiometry | AB |
| Unit cell area [Å2] | 10.021 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/MnS/Mn2S2-73c223e1d164 |
| Old uid | Mn2S2-51f303c9590c |
| Space group (bulk in AA-stacking) | P4/nmm |
| Space group number (bulk in AA-stacking) | 129 |
| Point group | 4/mmm |
| Inversion symmetry | Yes |
| Layer group number | 64 |
| Layer group | p4/nmm |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.183 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.277 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.470 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 15.606 |
| Interband polarizability (y) [Å] | 15.583 |
| Interband polarizability (z) [Å] | 0.406 |
| Plasma frequency (x) [eV Å0.5] | 8.400 |
| Plasma frequency (y) [eV Å0.5] | 8.408 |
| Energy [eV] | -29.238 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 5.351 |
| Spin axis | x |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.229 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.229 |
| Nearest neighbor exchange coupling [meV] | -4.082 |
| Anisotropic exchange (out-of-plane) [meV] | 0.007 |
| Single-ion anisotropy (out-of-plane) [meV] | -0.127 |
| Maximum value of Sz at magnetic sites | 1.500 |
| Number of nearest neighbors | 8 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Energy above convex hull [eV/atom] | 0.077 |
| Heat of formation [eV/atom] | -0.412 |
