| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.032 |
| Heat of formation [eV/atom] | -0.494 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| 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 | Mn3S4 |
| Stoichiometry | A3B4 |
| Number of atoms | 7 |
| Unit cell area [Å2] | 9.240 |
| Thickness [Å] | 8.454 |
| Mn3S4 (1Mn3S4-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.49 |
| Energy above convex hull [eV/atom] | 0.03 |
| 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 | 161.10 | 34.27 | -0.02 |
| yy | 34.03 | 161.20 | -0.02 |
| xy | 0.00 | 0.00 | 127.87 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 127.00 N/m |
| Eigenvalue 1 | 127.87 N/m |
| Eigenvalue 2 | 195.30 N/m |
| Total magnetic moment [μB] | 6.587 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 1.449 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 1.447 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mn | 2.251 | 0.012 |
| 1 | Mn | 2.217 | 0.018 |
| 2 | Mn | 2.217 | 0.018 |
| 3 | S | -0.060 | 0.002 |
| 4 | S | -0.060 | 0.002 |
| 5 | S | 0.007 | 0.003 |
| 6 | S | 0.007 | 0.003 |
| 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) | -5.351 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mn | 0.97 |
| 1 | Mn | 1.03 |
| 2 | Mn | 1.03 |
| 3 | S | -0.58 |
| 4 | S | -0.58 |
| 5 | S | -0.93 |
| 6 | S | -0.93 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 137.596 |
| Interband polarizability (y) [Å] | 137.596 |
| Interband polarizability (z) [Å] | 1.024 |
| Plasma frequency (x) [eV Å0.5] | 5.548 |
| Plasma frequency (y) [eV Å0.5] | 5.548 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Mn3S4-1 |
| Number of atoms | 7 |
| Number of species | 2 |
| Formula | Mn3S4 |
| Reduced formula | Mn3S4 |
| Stoichiometry | A3B4 |
| Unit cell area [Å2] | 9.240 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A3B4/Mn3S4/Mn3S4-522cfad219cd |
| Old uid | Mn3S4-52c4ff2a6860 |
| 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] | 8.454 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.072 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.351 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 137.596 |
| Interband polarizability (y) [Å] | 137.596 |
| Interband polarizability (z) [Å] | 1.024 |
| Plasma frequency (x) [eV Å0.5] | 5.548 |
| Plasma frequency (y) [eV Å0.5] | 5.548 |
| Energy [eV] | -48.918 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 6.587 |
| Spin axis | x |
| Magnetic anisotropy energy, xz [meV/unit cell] | 1.449 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 1.447 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Energy above convex hull [eV/atom] | 0.032 |
| Heat of formation [eV/atom] | -0.494 |
