| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| COD id of parent bulk structure | COD 9009130 |
| ICSD id of parent bulk structure | ICSD 33752 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.060 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 1.797 |
| Band gap (HSE06) [eV] | 4.836 |
| Band gap (G₀W₀) [eV] | 5.398 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | MnCl2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.987 |
| Thickness [Å] | 2.767 |
| MnCl2 (1MnCl2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.06 |
| 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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -1.93 | -1.54 | 0.04 |
| M | -2.64 | -2.66 | 1.13 |
| K | -2.44 | -2.25 | 0.03 |
| kVBM | -1.93 | -1.54 | 0.04 |
| xx | yy | xy | |
| Band gap [eV] | -1.46 | -1.34 | -0.40 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.04 | -0.95 | 0.06 |
| M | -3.39 | -2.88 | -0.37 |
| K | -1.79 | -1.73 | 0.01 |
| kCBM | -3.39 | -2.88 | -0.37 |
| Cij (N/m) | xx | yy | xy |
| xx | 33.44 | 10.69 | -0.01 |
| yy | 10.60 | 33.51 | -0.01 |
| xy | 0.00 | 0.00 | 22.87 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 22.83 N/m |
| Eigenvalue 1 | 22.87 N/m |
| Eigenvalue 2 | 44.12 N/m |
| Total magnetic moment [μB] | 5.000 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.018 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.018 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | -0.592 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.001 |
| Anisotropic exchange (out-of-plane) [meV] | 0.001 |
| Maximum value of Sz at magnetic sites | 2.500 |
| Number of nearest neighbors | 6 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mn | 4.490 | 0.005 |
| 1 | Cl | 0.067 | 0.001 |
| 2 | Cl | 0.067 | 0.001 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.797 |
| Direct band gap (PBE) | 1.887 |
| Valence band maximum wrt. vacuum (PBE) | -6.299 |
| Conduction band minimum wrt. vacuum (PBE) | -4.501 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 4.836 |
| Direct band gap (HSE06) | 4.966 |
| Valence band maximum wrt. vacuum (HSE06) | -7.739 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.903 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 5.398 |
| Direct band gap (G₀W₀) | 5.564 |
| Valence band maximum wrt. vacuum (G₀W₀) | -7.752 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -2.353 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.31 m0 |
| Max eff. mass | 1.31 m0 |
| DOS eff. mass | 1.31 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 25.3 meV |
| Distance to barrier | > 0.0194 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.89 m0 |
| Max eff. mass | 3.96 m0 |
| DOS eff. mass | 1.88 m0 |
| Crystal coordinates | [0.500, 0.000] |
| Warping parameter | 0.001 |
| Barrier height | > 13.8 meV |
| Distance to barrier | > 0.02 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mn | 1.33 |
| 1 | Cl | -0.66 |
| 2 | Cl | -0.66 |
| Spin spiral properties | |
|---|---|
| Qmin | [0.333 0.333 0. ] |
| Band gap (Qmin) [eV] | 1.93 |
| Spiral bandwidth [meV] | 20.5 |
| Spin–orbit properties @ Qmin | |
|---|---|
| Spin–orbit bandwidth [meV] | 0.0 |
| Spin–orbit minimum (θ, φ) | (56.0, 318.9) |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.155 |
| Interband polarizability (y) [Å] | 1.155 |
| Interband polarizability (z) [Å] | 0.293 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Exciton binding energy (BSE) [eV] | 0.06 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1MnCl2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | MnCl2 |
| Reduced formula | MnCl2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 11.987 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/MnCl2/MnCl2-81a2afdb71c1 |
| Old uid | MnCl2-81a2afdb71c1 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.767 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.797 |
| Direct band gap (PBE) [eV] | 1.887 |
| gap_dir_nosoc | 1.887 |
| Vacuum level [eV] | 2.987 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.400 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.299 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.501 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 4.836 |
| Direct band gap (HSE06) [eV] | 4.966 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (HSE) [eV] | -5.321 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.739 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.903 |
| Band gap (G₀W₀) [eV] | 5.398 |
| Direct band gap (G₀W₀) [eV] | 5.564 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -5.053 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -7.752 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -2.353 |
| E_B | 0.064 |
| Interband polarizability (x) [Å] | 1.155 |
| Interband polarizability (y) [Å] | 1.155 |
| Interband polarizability (z) [Å] | 0.293 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -16.467 |
| ICSD id of parent bulk structure | ICSD 33752 |
| COD id of parent bulk structure | COD 9009130 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 5.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.018 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.018 |
| Nearest neighbor exchange coupling [meV] | -0.592 |
| Anisotropic exchange (out-of-plane) [meV] | 0.001 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.001 |
| Maximum value of Sz at magnetic sites | 2.500 |
| Number of nearest neighbors | 6 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.060 |
