| Structure info | |
|---|---|
| Layer group | p-31m |
| Layer group number | 71 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.073 |
| Heat of formation [eV/atom] | -0.833 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Topology | Trivial |
| Band gap (PBE) [eV] | 0.039 |
| Band gap (HSE06) [eV] | 0.879 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 71 |
| Layer group | p-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Space group (bulk in AA-stacking) | P-31m |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Mn2Cl6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 30.155 |
| Thickness [Å] | 2.639 |
| Mn2Cl6 (2MnCl3-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.83 |
| 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] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 33.79 | 5.89 | 0.08 |
| yy | 6.43 | 33.84 | 0.16 |
| xy | 0.00 | -0.00 | 29.02 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 27.66 N/m |
| Eigenvalue 1 | 29.01 N/m |
| Eigenvalue 2 | 39.97 N/m |
| Total magnetic moment [μB] | 4.009 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 1.852 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 1.844 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | -73.601 |
| Single-ion anisotropy (out-of-plane) [meV] | -0.512 |
| Anisotropic exchange (out-of-plane) [meV] | -0.475 |
| Maximum value of Sz at magnetic sites | 1.000 |
| Number of nearest neighbors | 3 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mn | 1.956 | 0.065 |
| 1 | Mn | 1.956 | 0.065 |
| 2 | Cl | -0.002 | 0.001 |
| 3 | Cl | -0.002 | 0.004 |
| 4 | Cl | -0.002 | 0.004 |
| 5 | Cl | -0.002 | 0.001 |
| 6 | Cl | -0.002 | 0.004 |
| 7 | Cl | -0.002 | 0.004 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.039 |
| Direct band gap (PBE) | 0.116 |
| Valence band maximum wrt. vacuum (PBE) | -5.337 |
| Conduction band minimum wrt. vacuum (PBE) | -5.298 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.879 |
| Direct band gap (HSE06) | 0.879 |
| Valence band maximum wrt. vacuum (HSE06) | -5.242 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.363 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 4.01 m0 |
| Max eff. mass | 32.31 m0 |
| DOS eff. mass | 11.38 m0 |
| Crystal coordinates | [0.073, 0.019] |
| Warping parameter | -0.001 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0.00328 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 1.82 m0 |
| Max eff. mass | 22.44 m0 |
| DOS eff. mass | 5.43 m0 |
| Crystal coordinates | [0.333, 0.332] |
| Warping parameter | 0.026 |
| Barrier height | > 5.9 meV |
| Distance to barrier | > 0.0122 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mn | 1.33 |
| 1 | Mn | 1.33 |
| 2 | Cl | -0.44 |
| 3 | Cl | -0.44 |
| 4 | Cl | -0.45 |
| 5 | Cl | -0.44 |
| 6 | Cl | -0.44 |
| 7 | Cl | -0.45 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 17.983 |
| Interband polarizability (y) [Å] | 17.983 |
| Interband polarizability (z) [Å] | 0.306 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2MnCl3-2 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Mn2Cl6 |
| Reduced formula | MnCl3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 30.155 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/MnCl3/Mn2Cl6-5d0554fdd87b |
| Old uid | Mn2Cl6-5d0554fdd87b |
| Space group (bulk in AA-stacking) | P-31m |
| Space group number (bulk in AA-stacking) | 162 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 71 |
| Layer group | p-31m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.639 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.039 |
| Direct band gap (PBE) [eV] | 0.116 |
| gap_dir_nosoc | 0.109 |
| Vacuum level [eV] | 2.997 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.317 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.337 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.298 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.879 |
| Direct band gap (HSE06) [eV] | 0.879 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.803 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.242 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.363 |
| Interband polarizability (x) [Å] | 17.983 |
| Interband polarizability (y) [Å] | 17.983 |
| Interband polarizability (z) [Å] | 0.306 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -36.808 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 4.009 |
| Spin axis | x |
| Magnetic anisotropy energy, xz [meV/unit cell] | 1.852 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 1.844 |
| Nearest neighbor exchange coupling [meV] | -73.601 |
| Anisotropic exchange (out-of-plane) [meV] | -0.475 |
| Single-ion anisotropy (out-of-plane) [meV] | -0.512 |
| Maximum value of Sz at magnetic sites | 1.000 |
| Number of nearest neighbors | 3 |
| Topology | Trivial |
| Energy above convex hull [eV/atom] | 0.073 |
| Heat of formation [eV/atom] | -0.833 |
