| Structure info | |
|---|---|
| Layer group | p3m1 |
| Layer group number | 69 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.091 |
| Heat of formation [eV/atom] | -0.742 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.239 |
| Band gap (HSE06) [eV] | 0.952 |
| 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 | Nb3I7O |
| Stoichiometry | AB3C7 |
| Number of atoms | 11 |
| Unit cell area [Å2] | 49.531 |
| Thickness [Å] | 3.512 |
| ONb3I7 (1ONb3I7-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.74 |
| Energy above convex hull [eV/atom] | 0.09 |
| 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 |
| NbO2 (1NbO2-3) | -2.20 eV/atom |
| Nb4IO7 (1INb4O7-1) | -2.19 eV/atom |
| Nb2I2O4 (2INbO2-1) | -2.09 eV/atom |
| Nb2O6 (2NbO3-1) | -2.07 eV/atom |
| Nb4O12 (4NbO3-1) | -1.83 eV/atom |
| Nb3I2O4 (1I2Nb3O4-1) | -1.75 eV/atom |
| Nb2O2 (2NbO-1) | -1.53 eV/atom |
| Nb2I2O2 (2INbO-1) | -1.39 eV/atom |
| Nb2I4O2 (2NbOI2-1) | -1.36 eV/atom |
| Nb2O2 (2NbO-2) | -1.30 eV/atom |
| Nb2O2 (2NbO-3) | -1.02 eV/atom |
| Nb2I2O (1OI2Nb2-1) | -0.77 eV/atom |
| Nb3I7O, (1ONb3I7-1) | -0.74 eV/atom |
| Nb3I8 (1Nb3I8-1) | -0.54 eV/atom |
| Nb2I6 (2NbI3-1) | -0.42 eV/atom |
| Nb2I4 (2NbI2-1) | -0.37 eV/atom |
| Nb2I6 (2NbI3-2) | -0.36 eV/atom |
| NbI2 (1NbI2-1) | -0.18 eV/atom |
| NbI2 (1NbI2-2) | -0.12 eV/atom |
| NbI2 (1NbI2-3) | 0.13 eV/atom |
| Nb2I2 (2INb-1) | 0.14 eV/atom |
| Nb2I2 (2INb-2) | 0.15 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 54.66 | 13.34 | 0.01 |
| yy | 13.33 | 54.64 | -0.02 |
| xy | -0.00 | -0.03 | 41.13 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 41.13 N/m |
| Eigenvalue 1 | 41.32 N/m |
| Eigenvalue 2 | 67.98 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.03 |
| 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 | -0.01 | -0.01 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.239 |
| Direct band gap (PBE) | 0.239 |
| Valence band maximum wrt. vacuum (PBE) | -4.929 |
| Conduction band minimum wrt. vacuum (PBE) | -4.690 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.952 |
| Direct band gap (HSE06) | 0.954 |
| Valence band maximum wrt. vacuum (HSE06) | -5.242 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.290 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.10 m0 |
| Max eff. mass | 0.11 m0 |
| DOS eff. mass | 0.10 m0 |
| Crystal coordinates | [-0.000, 0.000] |
| Warping parameter | -0.001 |
| Barrier height | > 54.4 meV |
| Distance to barrier | > 0.0127 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.82 m0 |
| Max eff. mass | 130.91 m0 |
| DOS eff. mass | 10.85 m0 |
| Crystal coordinates | [-0.038, 0.022] |
| Warping parameter | 0.038 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| ZNbij | ux | uy | uz |
| Px | 3.53 | 1.45 | -1.27 |
| Py | 1.45 | 1.85 | -0.74 |
| Pz | -0.12 | -0.07 | 0.41 |
| ZNbij | ux | uy | uz |
| Px | 3.52 | -1.45 | 1.28 |
| Py | -1.45 | 1.85 | -0.74 |
| Pz | 0.12 | -0.07 | 0.41 |
| ZIij | ux | uy | uz |
| Px | -1.21 | 1.06 | -0.46 |
| Py | 1.06 | -2.44 | -0.26 |
| Pz | 0.03 | 0.02 | -0.12 |
| ZOij | ux | uy | uz |
| Px | -0.53 | -0.00 | -0.00 |
| Py | -0.00 | -0.53 | 0.00 |
| Pz | 0.00 | -0.00 | -0.29 |
| ZIij | ux | uy | uz |
| Px | -0.41 | 0.01 | 0.26 |
| Py | 0.01 | -0.41 | 0.15 |
| Pz | 0.09 | 0.05 | -0.17 |
| ZIij | ux | uy | uz |
| Px | -0.41 | -0.01 | -0.26 |
| Py | -0.01 | -0.41 | 0.15 |
| Pz | -0.09 | 0.05 | -0.17 |
| ZNbij | ux | uy | uz |
| Px | 1.02 | -0.00 | 0.00 |
| Py | 0.00 | 4.37 | 1.47 |
| Pz | -0.00 | 0.14 | 0.41 |
| ZIij | ux | uy | uz |
| Px | -0.82 | -0.00 | -0.00 |
| Py | -0.00 | -0.82 | 0.00 |
| Pz | 0.00 | -0.00 | -0.09 |
| ZIij | ux | uy | uz |
| Px | -3.05 | -0.01 | -0.00 |
| Py | 0.00 | -0.61 | 0.53 |
| Pz | -0.00 | -0.03 | -0.12 |
| ZIij | ux | uy | uz |
| Px | -1.23 | -1.05 | 0.46 |
| Py | -1.06 | -2.45 | -0.26 |
| Pz | -0.03 | 0.02 | -0.12 |
| ZIij | ux | uy | uz |
| Px | -0.42 | 0.00 | -0.00 |
| Py | 0.00 | -0.40 | -0.30 |
| Pz | 0.00 | -0.10 | -0.17 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ONb3I7-1 |
| Number of atoms | 11 |
| Number of species | 3 |
| Formula | Nb3I7O |
| Reduced formula | Nb3I7O |
| Stoichiometry | AB3C7 |
| Unit cell area [Å2] | 49.531 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3C7/ONb3I7/ONb3I7-f3faefc64652 |
| Old uid | ONb3I7-ae0b0561cdb8 |
| 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] | 3.512 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.239 |
| Direct band gap (PBE) [eV] | 0.239 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.507 |
| Vacuum level [eV] | 2.081 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.809 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.929 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.690 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.952 |
| Direct band gap (HSE06) [eV] | 0.954 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.766 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.242 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.290 |
| Energy [eV] | -54.611 |
| 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] | 0.091 |
| Heat of formation [eV/atom] | -0.742 |
