| Structure info | |
|---|---|
| Layer group | pmma |
| Layer group number | 41 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.069 |
| Heat of formation [eV/atom] | -0.991 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 1.860 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 41 |
| Layer group | pmma |
| Space group number (bulk in AA-stacking) | 51 |
| Space group (bulk in AA-stacking) | Pmma |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Mn4Cl8 |
| Stoichiometry | AB2 |
| Number of atoms | 12 |
| Unit cell area [Å2] | 58.929 |
| Thickness [Å] | 5.573 |
| Mn4Cl8 (4MnCl2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.99 |
| Energy above convex hull [eV/atom] | 0.07 |
| 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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.28 |
| Cij (N/m) | xx | yy | xy |
| xx | 9.03 | 0.19 | -0.00 |
| yy | -0.38 | 17.73 | 0.00 |
| xy | 0.00 | 0.00 | 1.79 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.79 N/m |
| Eigenvalue 1 | 9.04 N/m |
| Eigenvalue 2 | 17.72 N/m |
| Property | Value |
|---|---|
| Total magnetic moment [μB] | 20.000 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.061 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.085 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mn | 4.448 | 0.004 |
| 1 | Mn | 4.448 | 0.004 |
| 2 | Mn | 4.448 | 0.004 |
| 3 | Mn | 4.448 | 0.004 |
| 4 | Cl | 0.056 | 0.001 |
| 5 | Cl | 0.056 | 0.001 |
| 6 | Cl | 0.056 | 0.001 |
| 7 | Cl | 0.056 | 0.001 |
| 8 | Cl | 0.063 | 0.001 |
| 9 | Cl | 0.063 | 0.001 |
| 10 | Cl | 0.063 | 0.001 |
| 11 | Cl | 0.063 | 0.001 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.860 |
| Direct band gap (PBE) | 1.860 |
| Valence band maximum wrt. vacuum (PBE) | -6.195 |
| Conduction band minimum wrt. vacuum (PBE) | -4.334 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mn | 1.33 |
| 1 | Mn | 1.33 |
| 2 | Mn | 1.33 |
| 3 | Mn | 1.33 |
| 4 | Cl | -0.65 |
| 5 | Cl | -0.65 |
| 6 | Cl | -0.65 |
| 7 | Cl | -0.65 |
| 8 | Cl | -0.68 |
| 9 | Cl | -0.68 |
| 10 | Cl | -0.68 |
| 11 | Cl | -0.68 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4MnCl2-1 |
| Number of atoms | 12 |
| Number of species | 2 |
| Formula | Mn4Cl8 |
| Reduced formula | MnCl2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 58.929 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/MnCl2/Mn4Cl8-0b4a5cc22460 |
| Old uid | Mn4Cl8-85380f969eea |
| Space group (bulk in AA-stacking) | Pmma |
| Space group number (bulk in AA-stacking) | 51 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 41 |
| Layer group | pmma |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 5.573 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 1.860 |
| Direct band gap (PBE) [eV] | 1.860 |
| gap_dir_nosoc | 1.862 |
| Vacuum level [eV] | 2.045 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.264 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.195 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.334 |
| minhessianeig | -0.281 |
| Dynamically stable | No |
| Energy [eV] | -65.040 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 20.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.061 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.085 |
| Energy above convex hull [eV/atom] | 0.069 |
| Heat of formation [eV/atom] | -0.991 |
