| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.237 |
| Heat of formation [eV/atom] | -0.929 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.000 |
| Band gap (HSE06) [eV] | 0.000 |
| C2H2O2Nb3 (1C2H2O2Nb3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.93 |
| Energy above convex hull [eV/atom] | 0.24 |
| 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 |
| Nb2O6, (2NbO3-1) | -2.07 eV/atom |
| Nb4O12, (4NbO3-1) | -1.83 eV/atom |
| CNb2O2, (1CNb2O2-1) | -1.73 eV/atom |
| Nb2O2, (2NbO-1) | -1.53 eV/atom |
| C2O2Nb3, (1C2O2Nb3-1) | -1.37 eV/atom |
| Nb2O2, (2NbO-2) | -1.30 eV/atom |
| NbH2O2, (1NbH2O2-1) | -1.24 eV/atom |
| O2C3Nb4, (1O2C3Nb4-1) | -1.21 eV/atom |
| CH2Nb2O2, (1CH2Nb2O2-1) | -1.13 eV/atom |
| Nb2O2, (2NbO-3) | -1.02 eV/atom |
| C2H2O2Nb3, (1C2H2O2Nb3-1) | -0.93 eV/atom |
| H2O2C3Nb4, (1H2O2C3Nb4-1) | -0.92 eV/atom |
| H2C3Nb4, (1H2C3Nb4-1) | -0.45 eV/atom |
| C2H2Nb3, (1C2H2Nb3-1) | -0.34 eV/atom |
| CH2Nb2, (1CH2Nb2-1) | -0.29 eV/atom |
| C3Nb4, (1C3Nb4-1) | -0.27 eV/atom |
| C2H2, (2CH-1) | -0.13 eV/atom |
| C2Nb3, (1C2Nb3-1) | -0.03 eV/atom |
| C2, (2C-1) | -0.01 eV/atom |
| H2Nb2, (2HNb-1) | -0.01 eV/atom |
| NbH2, (1NbH2-1) | 0.14 eV/atom |
| CNb2, (1CNb2-1) | 0.28 eV/atom |
| C4Nb8, (4CNb2-1) | 0.58 eV/atom |
| C14, (14C-1) | 0.74 eV/atom |
| NbH4, (1NbH4-1) | 0.81 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 247.89 | 43.36 | -0.02 |
| yy | 43.67 | 248.61 | -0.02 |
| xy | 0.00 | 0.00 | 208.12 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 204.73 N/m |
| Eigenvalue 1 | 208.12 N/m |
| Eigenvalue 2 | 291.77 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -3.94 |
| Property | Value |
|---|---|
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 44.291 |
| Static interband polarizability at (y) [Å] | 44.291 |
| Static interband polarizability at (z) [Å] | 1.334 |
| Plasma frequency (x) [Å0.5] | 12.303 |
| Plasma frequency (y) [Å0.5] | 12.303 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.58 |
| 1 | Nb | 1.76 |
| 2 | Nb | 1.76 |
| 3 | C | -1.78 |
| 4 | C | -1.78 |
| 5 | O | -1.27 |
| 6 | O | -1.27 |
| 7 | H | 0.50 |
| 8 | H | 0.50 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1C2H2O2Nb3-1 |
| Number of atoms | 9 |
| Number of species | 4 |
| Formula | C2H2O2Nb3 |
| Reduced formula | C2H2O2Nb3 |
| Stoichiometry | A2B2C2D3 |
| Unit cell area [Å2] | 8.734 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/A2B2C2D3/C2H2O2Nb3/C2H2O2Nb3-137a187a149c |
| Old uid | C2H2O2Nb3-137a187a149c |
| Inversion symmetry | No |
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| gap_dir | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 5.240 |
| Miscellaneous details | |
|---|---|
| Fermi level [eV] | 3.350 |
| minhessianeig | -3.937 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 0.000 |
| gap_dir_hse | 0.000 |
| Static interband polarizability at (x) [Å] | 44.291 |
| Static interband polarizability at (y) [Å] | 44.291 |
| Static interband polarizability at (z) [Å] | 1.334 |
| Plasma frequency (x) [Å0.5] | 12.303 |
| Plasma frequency (y) [Å0.5] | 12.303 |
| Energy [eV] | -74.681 |
| Magnetic state | NM |
| 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] | 0.237 |
| Heat of formation [eV/atom] | -0.929 |
