| Structure info | |
|---|---|
| Layer group | pmmm |
| Layer group number | 37 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.906 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 37 |
| Layer group | pmmm |
| Space group number (bulk in AA-stacking) | 47 |
| Space group (bulk in AA-stacking) | Pmmm |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Mn2Cl6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 33.373 |
| Thickness [Å] | 3.262 |
| Mn2Cl6 (2MnCl3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.91 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| MnCl2 (1MnCl2-1) | -1.06 eV/atom |
| MnCl2 (1MnCl2-2) | -1.02 eV/atom |
| Mn3Cl6 (3MnCl2-1) | -1.02 eV/atom |
| Mn4Cl8 (4MnCl2-1) | -0.99 eV/atom |
| MnCl2 (1MnCl2-3) | -0.92 eV/atom |
| Mn2Cl6, (2MnCl3-1) | -0.91 eV/atom |
| Mn4Cl12 (4MnCl3-1) | -0.88 eV/atom |
| Mn2Cl6 (2MnCl3-2) | -0.83 eV/atom |
| Mn2Cl6 (2MnCl3-3) | -0.83 eV/atom |
| Cl2Mn2 (2ClMn-1) | -0.32 eV/atom |
| Cl2Mn2 (2ClMn-2) | -0.08 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 56.19 | 5.48 | 0.00 |
| yy | 5.56 | 42.62 | 0.00 |
| xy | 0.00 | 0.00 | 25.13 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 25.13 N/m |
| Eigenvalue 1 | 40.66 N/m |
| Eigenvalue 2 | 58.16 N/m |
| Total magnetic moment [μB] | 8.000 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.065 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.071 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mn | 3.741 | -0.002 |
| 1 | Mn | 3.741 | -0.002 |
| 2 | Cl | 0.011 | 0.000 |
| 3 | Cl | 0.011 | 0.000 |
| 4 | Cl | 0.011 | 0.000 |
| 5 | Cl | 0.011 | 0.000 |
| 6 | Cl | 0.037 | 0.002 |
| 7 | Cl | 0.037 | 0.002 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -6.414 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mn | 1.46 |
| 1 | Mn | 1.46 |
| 2 | Cl | -0.47 |
| 3 | Cl | -0.47 |
| 4 | Cl | -0.47 |
| 5 | Cl | -0.47 |
| 6 | Cl | -0.52 |
| 7 | Cl | -0.52 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2MnCl3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Mn2Cl6 |
| Reduced formula | MnCl3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 33.373 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/MnCl3/Mn2Cl6-acd7c9586047 |
| Old uid | Mn2Cl6-c2ae124a48dc |
| Space group (bulk in AA-stacking) | Pmmm |
| Space group number (bulk in AA-stacking) | 47 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 37 |
| Layer group | pmmm |
| 2D Bravais type | Rectangular (op) |
| Miscellaneous details | |
|---|---|
| Thickness [Å] | 3.262 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.631 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.414 |
| Dynamically stable | Unknown |
| Energy [eV] | -37.389 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 8.000 |
| Spin axis | x |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.065 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.071 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.906 |
