| Structure info | |
|---|---|
| Layer group | c211 |
| Layer group number | 10 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.039 |
| Heat of formation [eV/atom] | -1.021 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 1.910 |
| Band gap (HSE06) [eV] | 4.962 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 10 |
| Layer group | c211 |
| Space group number (bulk in AA-stacking) | 5 |
| Space group (bulk in AA-stacking) | C2 |
| Point group | 2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Mn3Cl6 |
| Stoichiometry | AB2 |
| Number of atoms | 9 |
| Unit cell area [Å2] | 51.206 |
| Thickness [Å] | 3.357 |
| Mn3Cl6 (3MnCl2-1) | |
|---|---|
| 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] | -0.01 |
| Cij (N/m) | xx | yy | xy |
| xx | 3.07 | 2.84 | -0.50 |
| yy | 2.88 | 8.89 | -0.13 |
| xy | -0.11 | 0.00 | 6.29 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.89 N/m |
| Eigenvalue 1 | 6.29 N/m |
| Eigenvalue 2 | 10.06 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | 0.00 | 0.02 |
| y | 0.02 | -0.03 | -0.00 |
| z | 0.00 | -0.00 | -0.01 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | -0.04 |
| y | -0.05 | 0.06 | -0.00 |
| z | -0.00 | 0.00 | 0.01 |
| Total magnetic moment [μB] | 15.000 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.118 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.097 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Mn | 4.448 | 0.004 |
| 1 | Mn | 4.429 | 0.005 |
| 2 | Mn | 4.429 | 0.005 |
| 3 | Cl | 0.056 | 0.001 |
| 4 | Cl | 0.069 | 0.002 |
| 5 | Cl | 0.054 | 0.001 |
| 6 | Cl | 0.054 | 0.001 |
| 7 | Cl | 0.069 | 0.002 |
| 8 | Cl | 0.056 | 0.001 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.910 |
| Direct band gap (PBE) | 1.932 |
| Valence band maximum wrt. vacuum (PBE) | -6.287 |
| Conduction band minimum wrt. vacuum (PBE) | -4.377 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 4.962 |
| Direct band gap (HSE06) | 4.971 |
| Valence band maximum wrt. vacuum (HSE06) | -7.701 |
| Conduction band minimum wrt. vacuum (HSE06) | -2.738 |
| ZMnij | ux | uy | uz |
| Px | 1.84 | -0.01 | 0.40 |
| Py | -0.01 | 2.30 | 0.01 |
| Pz | -0.01 | -0.00 | 0.79 |
| ZMnij | ux | uy | uz |
| Px | 1.96 | 0.38 | -0.33 |
| Py | 0.25 | 2.02 | -0.11 |
| Pz | -0.10 | -0.01 | 0.72 |
| ZClij | ux | uy | uz |
| Px | -1.09 | -0.11 | 0.10 |
| Py | -0.11 | -0.47 | -0.10 |
| Pz | 0.03 | -0.05 | -0.50 |
| ZClij | ux | uy | uz |
| Px | -1.07 | -0.71 | -0.12 |
| Py | -0.66 | -1.14 | -0.20 |
| Pz | -0.03 | -0.08 | -0.37 |
| ZClij | ux | uy | uz |
| Px | -0.69 | -0.23 | 0.15 |
| Py | -0.32 | -1.58 | 0.19 |
| Pz | 0.10 | 0.06 | -0.24 |
| ZMnij | ux | uy | uz |
| Px | 1.98 | -0.38 | -0.33 |
| Py | -0.25 | 2.00 | 0.10 |
| Pz | -0.10 | 0.00 | 0.72 |
| ZClij | ux | uy | uz |
| Px | -0.71 | 0.26 | 0.16 |
| Py | 0.35 | -1.56 | -0.19 |
| Pz | 0.11 | -0.06 | -0.24 |
| ZClij | ux | uy | uz |
| Px | -1.12 | 0.71 | -0.12 |
| Py | 0.66 | -1.10 | 0.19 |
| Pz | -0.03 | 0.07 | -0.37 |
| ZClij | ux | uy | uz |
| Px | -1.09 | 0.08 | 0.09 |
| Py | 0.09 | -0.46 | 0.10 |
| Pz | 0.03 | 0.05 | -0.50 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Mn | 1.31 |
| 1 | Mn | 1.30 |
| 2 | Mn | 1.30 |
| 3 | Cl | -0.65 |
| 4 | Cl | -0.65 |
| 5 | Cl | -0.65 |
| 6 | Cl | -0.65 |
| 7 | Cl | -0.65 |
| 8 | Cl | -0.65 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3MnCl2-1 |
| Number of atoms | 9 |
| Number of species | 2 |
| Formula | Mn3Cl6 |
| Reduced formula | MnCl2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 51.206 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/MnCl2/Mn3Cl6-d5e4d93a2c90 |
| Old uid | Mn3Cl6-d598bdf2fb19 |
| Space group (bulk in AA-stacking) | C2 |
| Space group number (bulk in AA-stacking) | 5 |
| Point group | 2 |
| Inversion symmetry | No |
| Layer group number | 10 |
| Layer group | c211 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 3.357 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 1.910 |
| Direct band gap (PBE) [eV] | 1.932 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 1.934 |
| Vacuum level [eV] | 1.973 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.332 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.287 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.377 |
| minhessianeig | -0.006 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 4.962 |
| Direct band gap (HSE06) [eV] | 4.971 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.220 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.701 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.738 |
| Energy [eV] | -49.050 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 15.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.118 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.097 |
| Energy above convex hull [eV/atom] | 0.039 |
| Heat of formation [eV/atom] | -1.021 |
