| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.061 |
| Heat of formation [eV/atom] | -0.428 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.006 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| Space group number (bulk in AA-stacking) | 14 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Mn4S4 |
| Stoichiometry | AB |
| Number of atoms | 8 |
| Unit cell area [Å2] | 22.131 |
| Thickness [Å] | 3.280 |
| Mn4S4 (4MnS-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.43 |
| Energy above convex hull [eV/atom] | 0.06 |
| 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 | 94.45 | 26.99 | 0.01 |
| yy | 27.46 | 88.89 | 0.01 |
| xy | -0.11 | 0.13 | 67.21 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 64.31 N/m |
| Eigenvalue 1 | 67.21 N/m |
| Eigenvalue 2 | 119.04 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.006 |
| Direct band gap (PBE) | 0.112 |
| Valence band maximum wrt. vacuum (PBE) | -5.342 |
| Conduction band minimum wrt. vacuum (PBE) | -5.336 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 21.045 |
| Interband polarizability (y) [Å] | 47.597 |
| Interband polarizability (z) [Å] | 0.422 |
| Plasma frequency (x) [eV Å0.5] | 0.709 |
| Plasma frequency (y) [eV Å0.5] | 1.764 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4MnS-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Mn4S4 |
| Reduced formula | MnS |
| Stoichiometry | AB |
| Unit cell area [Å2] | 22.131 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/MnS/Mn4S4-1b344eee1f15 |
| Old uid | Mn4S4-c3af62e12636 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Space group number (bulk in AA-stacking) | 14 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.280 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.006 |
| Direct band gap (PBE) [eV] | 0.112 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.813 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.339 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.342 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.336 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 21.045 |
| Interband polarizability (y) [Å] | 47.597 |
| Interband polarizability (z) [Å] | 0.422 |
| Plasma frequency (x) [eV Å0.5] | 0.709 |
| Plasma frequency (y) [eV Å0.5] | 1.764 |
| Energy [eV] | -58.601 |
| Magnetic | No |
| Total magnetic moment [μB] | -0.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.061 |
| Heat of formation [eV/atom] | -0.428 |
