| Structure info | |
|---|---|
| Layer group | p4/nmm |
| Layer group number | 64 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.712 |
| Heat of formation [eV/atom] | -0.083 |
| Dynamically stable | No |
| 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 | Mn2Cl2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 12.262 |
| Thickness [Å] | 3.461 |
| Cl2Mn2 (2ClMn-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.08 |
| Energy above convex hull [eV/atom] | 0.71 |
| 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] | -3.04 |
| Cij (N/m) | xx | yy | xy |
| xx | 40.29 | 35.20 | 0.00 |
| yy | 35.50 | 39.61 | 0.00 |
| xy | 0.00 | 0.00 | 82.86 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.60 N/m |
| Eigenvalue 1 | 75.30 N/m |
| Eigenvalue 2 | 82.86 N/m |
| Total magnetic moment [μB] | 5.522 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.736 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.736 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | -8.073 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.172 |
| Anisotropic exchange (out-of-plane) [meV] | 0.031 |
| Maximum value of Sz at magnetic sites | 1.500 |
| Number of nearest neighbors | 4 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Cl | 0.040 | 0.001 |
| 1 | Cl | 0.040 | 0.001 |
| 2 | Mn | 2.648 | 0.004 |
| 3 | Mn | 2.648 | 0.004 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.885 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cl | -0.57 |
| 1 | Cl | -0.57 |
| 2 | Mn | 0.57 |
| 3 | Mn | 0.57 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 10.099 |
| Interband polarizability (y) [Å] | 10.099 |
| Interband polarizability (z) [Å] | 0.438 |
| Plasma frequency (x) [eV Å0.5] | 5.534 |
| Plasma frequency (y) [eV Å0.5] | 5.534 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ClMn-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Mn2Cl2 |
| Reduced formula | MnCl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 12.262 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/ClMn/Cl2Mn2-17fef7a63d09 |
| Old uid | Cl2Mn2-17fef7a63d09 |
| 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] | 3.461 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.399 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -4.885 |
| minhessianeig | -3.037 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 10.099 |
| Interband polarizability (y) [Å] | 10.099 |
| Interband polarizability (z) [Å] | 0.438 |
| Plasma frequency (x) [eV Å0.5] | 5.534 |
| Plasma frequency (y) [eV Å0.5] | 5.534 |
| Energy [eV] | -23.337 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 5.522 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.736 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.736 |
| Nearest neighbor exchange coupling [meV] | -8.073 |
| Anisotropic exchange (out-of-plane) [meV] | 0.031 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.172 |
| Maximum value of Sz at magnetic sites | 1.500 |
| Number of nearest neighbors | 4 |
| Energy above convex hull [eV/atom] | 0.712 |
| Heat of formation [eV/atom] | -0.083 |
