| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.035 |
| Heat of formation [eV/atom] | -1.025 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 2.025 |
| Band gap (HSE06) [eV] | 5.019 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | MnCl2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 15.289 |
| Thickness [Å] | 2.732 |
| MnCl2 (1MnCl2-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.02 |
| Energy above convex hull [eV/atom] | 0.04 |
| 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 |
| DVB [eV] | xx | yy | xy |
| Γ | -0.94 | -1.00 | -0.00 |
| M | 0.83 | 0.78 | 0.00 |
| X | -2.51 | -0.00 | -0.00 |
| kVBM | -0.94 | -1.00 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | 1.27 | 1.33 | 0.27 |
| DCB [eV] | xx | yy | xy |
| Γ | 1.26 | 1.23 | -0.00 |
| M | -0.10 | -0.09 | 0.00 |
| X | 0.56 | -2.44 | 0.00 |
| kCBM | 0.33 | 0.33 | 0.27 |
| Cij (N/m) | xx | yy | xy |
| xx | 16.76 | -0.29 | 0.00 |
| yy | -1.04 | 16.67 | 0.00 |
| xy | 0.00 | 0.00 | 1.79 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.79 N/m |
| Eigenvalue 1 | 16.17 N/m |
| Eigenvalue 2 | 17.27 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | 0.00 |
| y | 0.00 | 0.00 | -0.00 |
| z | -0.01 | 0.02 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | 0.00 |
| y | -0.00 | -0.00 | -0.00 |
| z | 0.03 | -0.03 | 0.00 |
| Total magnetic moment [μB] | 5.000 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.048 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.048 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | -4.805 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.006 |
| Anisotropic exchange (out-of-plane) [meV] | 0.001 |
| Maximum value of Sz at magnetic sites | 2.500 |
| Number of nearest neighbors | 4 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mn | 4.441 | 0.005 |
| 1 | Cl | 0.058 | 0.001 |
| 2 | Cl | 0.058 | 0.001 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 2.025 |
| Direct band gap (PBE) | 2.229 |
| Valence band maximum wrt. vacuum (PBE) | -6.372 |
| Conduction band minimum wrt. vacuum (PBE) | -4.347 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 5.019 |
| Direct band gap (HSE06) | 5.019 |
| Valence band maximum wrt. vacuum (HSE06) | -7.806 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.787 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.18 m0 |
| Max eff. mass | 1.25 m0 |
| DOS eff. mass | 1.21 m0 |
| Crystal coordinates | [-0.000, 0.000] |
| Warping parameter | -0.012 |
| Barrier height | > 11.1 meV |
| Distance to barrier | > 0.016 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 1.86 m0 |
| Max eff. mass | 4.45 m0 |
| DOS eff. mass | 2.88 m0 |
| Crystal coordinates | [0.375, 0.375] |
| Warping parameter | 0.001 |
| Barrier height | > 8.1 meV |
| Distance to barrier | > 0.0163 Å-1 |
| ZMnij | ux | uy | uz |
| Px | 2.26 | -0.00 | 0.00 |
| Py | -0.00 | 2.26 | -0.00 |
| Pz | 0.00 | 0.00 | 0.63 |
| ZClij | ux | uy | uz |
| Px | -1.77 | -0.00 | -0.00 |
| Py | -0.00 | -0.49 | 0.00 |
| Pz | 0.00 | -0.00 | -0.32 |
| ZClij | ux | uy | uz |
| Px | -0.49 | -0.00 | -0.00 |
| Py | 0.00 | -1.77 | 0.00 |
| Pz | -0.00 | 0.00 | -0.32 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mn | 1.31 |
| 1 | Cl | -0.65 |
| 2 | Cl | -0.65 |
| Spin spiral properties | |
|---|---|
| Qmin | [0.5 0.5 0. ] |
| Band gap (Qmin) [eV] | 2.36 |
| Spiral bandwidth [meV] | 137.6 |
| Spin–orbit properties @ Qmin | |
|---|---|
| Spin–orbit bandwidth [meV] | 0.0 |
| Spin–orbit minimum (θ, φ) | (90.0, 226.0) |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 0.810 |
| Interband polarizability (y) [Å] | 0.810 |
| Interband polarizability (z) [Å] | 0.264 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.58 |
| Phonons only (y) | 1.58 |
| Phonons only (z) | 0.04 |
| Total (phonons + electrons) (x) | 2.39 |
| Total (phonons + electrons) (y) | 2.39 |
| Total (phonons + electrons) (z) | 0.30 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1MnCl2-2 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | MnCl2 |
| Reduced formula | MnCl2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 15.289 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/MnCl2/MnCl2-8eec64049548 |
| Old uid | MnCl2-8eec64049548 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 2.732 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 2.025 |
| Direct band gap (PBE) [eV] | 2.229 |
| gap_dir_nosoc | 2.233 |
| Vacuum level [eV] | 2.236 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.359 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.372 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.347 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 5.019 |
| Miscellaneous details | |
|---|---|
| Direct band gap (HSE06) [eV] | 5.019 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.296 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.806 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.787 |
| Interband polarizability (x) [Å] | 0.810 |
| Interband polarizability (y) [Å] | 0.810 |
| Interband polarizability (z) [Å] | 0.264 |
| Static polarizability (phonons) (x) [Å] | 1.575 |
| Static polarizability (phonons + electrons) (x) [Å] | 2.385 |
| Static polarizability (phonons) (y) [Å] | 1.579 |
| Static polarizability (phonons + electrons) (y) [Å] | 2.389 |
| Static polarizability (phonons) (z) [Å] | 0.039 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.303 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -16.362 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 5.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.048 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.048 |
| Nearest neighbor exchange coupling [meV] | -4.805 |
| Anisotropic exchange (out-of-plane) [meV] | 0.001 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.006 |
| Maximum value of Sz at magnetic sites | 2.500 |
| Number of nearest neighbors | 4 |
| Energy above convex hull [eV/atom] | 0.035 |
| Heat of formation [eV/atom] | -1.025 |
