| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.012 |
| Heat of formation [eV/atom] | -2.322 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| Band gap (PBE) [eV] | 2.754 |
| Band gap (HSE) [eV] | 4.453 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| Space group number (bulk in AA-stacking) | 11 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Nb2Cl2O4 |
| Stoichiometry | ABC2 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 14.299 |
| Thickness [Å] | 6.707 |
| Cl2Nb2O4 (2ClNbO2-1) | |
|---|---|
| Heat of formation [eV/atom] | -2.32 |
| Energy above convex hull [eV/atom] | 0.01 |
| 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 | 1.13 | -3.98 | -0.00 |
| X | -0.45 | -1.94 | -0.00 |
| S | -1.93 | 0.93 | -0.00 |
| Y | 0.68 | 2.58 | -0.00 |
| kVBM | 0.36 | -2.22 | -0.00 |
| xx | yy | xy | |
| Band gap [eV] | -8.66 | 14.16 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -8.30 | 11.93 | -0.00 |
| X | -2.69 | 5.35 | 0.00 |
| S | -9.96 | 2.87 | 0.00 |
| Y | 0.81 | 3.30 | -0.00 |
| kCBM | -8.30 | 11.93 | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 138.19 | 32.11 | 0.00 |
| yy | 27.10 | 120.22 | -0.00 |
| xy | 0.00 | 0.00 | 77.62 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 77.62 N/m |
| Eigenvalue 1 | 98.37 N/m |
| Eigenvalue 2 | 160.04 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 2.754 |
| Direct band gap | 2.821 |
| VBM wrt. vacuum | -8.174 |
| CBM wrt. vacuum | -5.421 |
| Vacuum level shift | -0.000 |
| Properties [eV] | |
|---|---|
| Band gap | 4.453 |
| Direct band gap | 4.535 |
| VBM wrt. vacuum | -9.222 |
| CBM wrt. vacuum | -4.770 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.80 m0 |
| Max eff. mass | 7.93 m0 |
| DOS eff. mass | 3.78 m0 |
| Crystal coordinates | [0.382, -0.000] |
| Warping parameter | -0.001 |
| Barrier height | > 5.2 meV |
| Distance to barrier | > 0.0172 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.54 m0 |
| Max eff. mass | 1.04 m0 |
| DOS eff. mass | 0.77 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.002 |
| Barrier height | 12.3 meV |
| Distance to barrier | 0.0121 Å-1 |
| ZNbij | ux | uy | uz |
| Px | 6.76 | 0.00 | 0.00 |
| Py | 0.00 | 6.79 | 0.28 |
| Pz | 0.00 | 0.14 | 1.07 |
| ZClij | ux | uy | uz |
| Px | -1.78 | -0.00 | 0.00 |
| Py | -0.00 | -0.42 | 0.09 |
| Pz | 0.00 | 0.01 | -0.32 |
| ZNbij | ux | uy | uz |
| Px | 6.76 | 0.00 | 0.00 |
| Py | -0.00 | 6.79 | 0.28 |
| Pz | -0.00 | 0.14 | 1.07 |
| ZClij | ux | uy | uz |
| Px | -1.78 | -0.00 | 0.00 |
| Py | 0.00 | -0.42 | 0.09 |
| Pz | 0.00 | 0.01 | -0.32 |
| ZOij | ux | uy | uz |
| Px | -1.14 | -0.00 | -0.00 |
| Py | 0.00 | -5.47 | -0.19 |
| Pz | -0.00 | -0.09 | -0.22 |
| ZOij | ux | uy | uz |
| Px | -3.85 | -0.00 | -0.00 |
| Py | -0.00 | -0.90 | -0.17 |
| Pz | -0.00 | -0.06 | -0.53 |
| ZOij | ux | uy | uz |
| Px | -1.14 | -0.00 | -0.00 |
| Py | 0.00 | -5.47 | -0.19 |
| Pz | -0.00 | -0.09 | -0.22 |
| ZOij | ux | uy | uz |
| Px | -3.84 | -0.00 | -0.00 |
| Py | 0.00 | -0.90 | -0.17 |
| Pz | 0.00 | -0.06 | -0.53 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 2.66 |
| 1 | O | -1.01 |
| 2 | Cl | -0.55 |
| 3 | O | -1.11 |
| 4 | Nb | 2.66 |
| 5 | O | -1.01 |
| 6 | Cl | -0.55 |
| 7 | O | -1.11 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.969 |
| Interband polarizability (y) [Å] | 2.515 |
| Interband polarizability (z) [Å] | 0.525 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 18.41 |
| Phonons only (y) | 4.64 |
| Phonons only (z) | 0.08 |
| Total (phonons + electrons) (x) | 21.38 |
| Total (phonons + electrons) (y) | 7.16 |
| Total (phonons + electrons) (z) | 0.61 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ClNbO2-1 |
| Number of atoms | 8 |
| Number of species | 3 |
| Formula | Nb2Cl2O4 |
| Reduced formula | NbClO2 |
| Stoichiometry | ABC2 |
| Unit cell area [Å2] | 14.299 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC2/ClNbO2/Cl2Nb2O4-b992b526bd73 |
| Old uid | Cl2Nb2O4-223e6a4cbe85 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Space group number (bulk in AA-stacking) | 11 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 6.707 |
| Structure origin | Lyngby22_LDP |
| Band gap [eV] | 2.754 |
| Direct band gap [eV] | 2.821 |
| gap_dir_nosoc | 2.834 |
| Vacuum level [eV] | 2.690 |
| Fermi level wrt. vacuum [eV] | -6.798 |
| VBM wrt. vacuum [eV] | -8.174 |
| CBM wrt. vacuum [eV] | -5.421 |
| Vacuum level shift [eV] | -0.000 |
| Miscellaneous details | |
|---|---|
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap [eV] | 4.453 |
| Direct band gap [eV] | 4.535 |
| Fermi level wrt. vacuum [eV] | -6.996 |
| VBM wrt. vacuum [eV] | -9.222 |
| CBM wrt. vacuum [eV] | -4.770 |
| Interband polarizability (x) [Å] | 2.969 |
| Interband polarizability (y) [Å] | 2.515 |
| Interband polarizability (z) [Å] | 0.525 |
| Static polarizability (phonons) (x) [Å] | 18.408 |
| Static polarizability (phonons + electrons) (x) [Å] | 21.376 |
| Static polarizability (phonons) (y) [Å] | 4.643 |
| Static polarizability (phonons + electrons) (y) [Å] | 7.158 |
| Static polarizability (phonons) (z) [Å] | 0.082 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.606 |
| Energy [eV] | -63.292 |
| 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] | 0.012 |
| Heat of formation [eV/atom] | -2.322 |
