| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.053 |
| Heat of formation [eV/atom] | -1.486 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.224 |
| Band gap (PBE) [eV] | 0.860 |
| Band gap (HSE) [eV] | 1.594 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 69 |
| Layer group | p3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Space group (bulk in AA-stacking) | P3m1 |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Nb3Cl7O |
| Stoichiometry | AB3C7 |
| Number of atoms | 11 |
| Unit cell area [Å2] | 39.363 |
| Thickness [Å] | 2.978 |
| ONb3Cl7 (1ONb3Cl7-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.49 |
| Energy above convex hull [eV/atom] | 0.05 |
| Monolayers from C2DB | |
|---|---|
| Nb4O8 (4NbO2-1) | -2.42 eV/atom |
| Nb2O4 (2NbO2-1) | -2.38 eV/atom |
| NbO2 (1NbO2-1) | -2.37 eV/atom |
| NbO2 (1NbO2-2) | -2.35 eV/atom |
| Nb2Cl2O4 (2ClNbO2-1) | -2.32 eV/atom |
| NbO2 (1NbO2-3) | -2.20 eV/atom |
| Nb2Cl2O3 (1Cl2Nb2O3-1) | -2.09 eV/atom |
| Nb2O6 (2NbO3-1) | -2.07 eV/atom |
| Nb2Cl4O2 (2NbOCl2-1) | -1.90 eV/atom |
| Nb2Cl2O2 (2ClNbO-1) | -1.86 eV/atom |
| Nb4O12 (4NbO3-1) | -1.83 eV/atom |
| Nb2O2 (2NbO-1) | -1.53 eV/atom |
| Nb3Cl7O, (1ONb3Cl7-1) | -1.49 eV/atom |
| Nb2Cl4O4 (2NbCl2O2-1) | -1.40 eV/atom |
| Nb3Cl8 (1Nb3Cl8-1) | -1.35 eV/atom |
| Nb2O2 (2NbO-2) | -1.30 eV/atom |
| Nb2Cl6 (2NbCl3-1) | -1.22 eV/atom |
| Nb2Cl6 (2NbCl3-2) | -1.19 eV/atom |
| NbCl4 (1NbCl4-1) | -1.16 eV/atom |
| Nb2Cl4 (2NbCl2-1) | -1.13 eV/atom |
| Nb2Cl2O (1OCl2Nb2-1) | -1.07 eV/atom |
| NbCl2 (1NbCl2-1) | -1.06 eV/atom |
| Nb2O2 (2NbO-3) | -1.02 eV/atom |
| NbCl2 (1NbCl2-2) | -0.96 eV/atom |
| NbCl2 (1NbCl2-3) | -0.76 eV/atom |
| Nb2Cl2 (2ClNb-1) | -0.17 eV/atom |
| Nb2Cl2 (2ClNb-2) | -0.10 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 0.73 | 0.69 | -0.00 |
| Y | 1.23 | -2.43 | 0.01 |
| H | -1.20 | -1.20 | 0.01 |
| C | -1.52 | 0.32 | -1.51 |
| H1 | -1.20 | -1.20 | 0.01 |
| X | -1.52 | 0.32 | 1.53 |
| kVBM | -1.52 | 0.32 | 1.53 |
| xx | yy | xy | |
| Band gap [eV] | 0.84 | -0.62 | -1.22 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.45 | -0.44 | 0.01 |
| Y | -0.13 | -0.85 | 0.01 |
| H | -0.78 | -0.77 | 0.01 |
| C | -0.68 | -0.30 | -0.29 |
| H1 | -0.78 | -0.77 | 0.01 |
| X | -0.68 | -0.30 | 0.31 |
| kCBM | -0.68 | -0.30 | 0.31 |
| Cij (N/m) | xx | yy | xy |
| xx | 62.42 | 17.67 | -0.04 |
| yy | 17.66 | 62.41 | -0.02 |
| xy | 0.01 | 0.02 | 45.80 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 44.75 N/m |
| Eigenvalue 1 | 45.80 N/m |
| Eigenvalue 2 | 80.08 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.02 |
| y | -0.03 | 0.03 | -0.00 |
| z | -0.01 | -0.01 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.09 |
| y | -0.09 | 0.09 | -0.00 |
| z | -0.00 | -0.00 | 0.00 |
| Properties [eV] | |
|---|---|
| Band gap | 0.860 |
| Direct band gap | 0.860 |
| VBM wrt. vacuum | -5.788 |
| CBM wrt. vacuum | -4.927 |
| Vacuum level shift | -1.029 |
| Properties [eV] | |
|---|---|
| Band gap | 1.594 |
| Direct band gap | 1.594 |
| VBM wrt. vacuum | -6.023 |
| CBM wrt. vacuum | -4.428 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 3.06 m0 |
| Max eff. mass | 8.85 m0 |
| DOS eff. mass | 5.14 m0 |
| Crystal coordinates | [-0.483, -0.001] |
| Warping parameter | -0.020 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 1.68 m0 |
| Max eff. mass | 3.31 m0 |
| DOS eff. mass | 2.67 m0 |
| Crystal coordinates | [-0.484, 0.000] |
| Warping parameter | 0.003 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| ZNbij | ux | uy | uz |
| Px | 3.20 | 1.10 | -1.25 |
| Py | 1.10 | 1.92 | -0.72 |
| Pz | -0.15 | -0.09 | 0.58 |
| ZNbij | ux | uy | uz |
| Px | 3.19 | -1.10 | 1.25 |
| Py | -1.10 | 1.92 | -0.72 |
| Pz | 0.15 | -0.09 | 0.58 |
| ZClij | ux | uy | uz |
| Px | -1.02 | 1.00 | -0.13 |
| Py | 1.00 | -2.18 | -0.07 |
| Pz | 0.04 | 0.02 | -0.18 |
| ZOij | ux | uy | uz |
| Px | -0.12 | 0.00 | 0.00 |
| Py | 0.00 | -0.12 | -0.00 |
| Pz | -0.00 | 0.00 | -0.39 |
| ZClij | ux | uy | uz |
| Px | -0.49 | -0.03 | 0.34 |
| Py | -0.03 | -0.45 | 0.19 |
| Pz | 0.10 | 0.06 | -0.21 |
| ZClij | ux | uy | uz |
| Px | -0.48 | 0.03 | -0.33 |
| Py | 0.03 | -0.45 | 0.19 |
| Pz | -0.10 | 0.06 | -0.21 |
| ZNbij | ux | uy | uz |
| Px | 1.29 | -0.01 | -0.00 |
| Py | -0.00 | 3.84 | 1.45 |
| Pz | 0.00 | 0.17 | 0.58 |
| ZClij | ux | uy | uz |
| Px | -1.36 | 0.00 | -0.00 |
| Py | 0.00 | -1.36 | 0.00 |
| Pz | -0.00 | 0.00 | -0.15 |
| ZClij | ux | uy | uz |
| Px | -2.76 | -0.00 | -0.00 |
| Py | -0.00 | -0.44 | 0.15 |
| Pz | -0.00 | -0.04 | -0.18 |
| ZClij | ux | uy | uz |
| Px | -1.02 | -1.00 | 0.13 |
| Py | -1.00 | -2.18 | -0.07 |
| Pz | -0.04 | 0.02 | -0.18 |
| ZClij | ux | uy | uz |
| Px | -0.44 | 0.00 | 0.00 |
| Py | -0.00 | -0.50 | -0.39 |
| Pz | -0.00 | -0.12 | -0.21 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.70 |
| 1 | Nb | 1.69 |
| 2 | Nb | 1.69 |
| 3 | Cl | -0.64 |
| 4 | Cl | -0.58 |
| 5 | Cl | -0.58 |
| 6 | O | -1.07 |
| 7 | Cl | -0.58 |
| 8 | Cl | -0.54 |
| 9 | Cl | -0.54 |
| 10 | Cl | -0.54 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ONb3Cl7-1 |
| Number of atoms | 11 |
| Number of species | 3 |
| Formula | Nb3Cl7O |
| Reduced formula | Nb3Cl7O |
| Stoichiometry | AB3C7 |
| Unit cell area [Å2] | 39.363 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3C7/ONb3Cl7/ONb3Cl7-2a2ad990cfa9 |
| Old uid | ONb3Cl7-b0ea7b06159c |
| Space group (bulk in AA-stacking) | P3m1 |
| Space group number (bulk in AA-stacking) | 156 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group number | 69 |
| Layer group | p3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.978 |
| Structure origin | Lyngby22_LDP |
| Band gap [eV] | 0.860 |
| Direct band gap [eV] | 0.860 |
| gap_dir_nosoc | 0.864 |
| Miscellaneous details | |
|---|---|
| Vacuum level [eV] | 1.865 |
| Fermi level wrt. vacuum [eV] | -5.357 |
| VBM wrt. vacuum [eV] | -5.788 |
| CBM wrt. vacuum [eV] | -4.927 |
| Vacuum level shift [eV] | -1.029 |
| Out-of-plane dipole [e Å/unit cell] | -0.224 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap [eV] | 1.594 |
| Direct band gap [eV] | 1.594 |
| Fermi level wrt. vacuum [eV] | -5.225 |
| VBM wrt. vacuum [eV] | -6.023 |
| CBM wrt. vacuum [eV] | -4.428 |
| Energy [eV] | -64.941 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.053 |
| Heat of formation [eV/atom] | -1.486 |
