| Structure info | |
|---|---|
| Layer group | c2/m11 |
| Layer group number | 18 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.165 |
| Heat of formation [eV/atom] | 0.165 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 18 |
| Layer group | c2/m11 |
| Space group number (bulk in AA-stacking) | 12 |
| Space group (bulk in AA-stacking) | C2/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ga4 |
| Stoichiometry | A |
| Number of atoms | 4 |
| Unit cell area [Å2] | 13.823 |
| Thickness [Å] | 2.707 |
| Ga4 (4Ga-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.16 |
| Energy above convex hull [eV/atom] | 0.16 |
| Monolayers from C2DB | |
|---|---|
| Ga4, (4Ga-1) | 0.16 eV/atom |
| Bulk crystals from OQMD123 | |
|---|---|
| Ga4 | 0.00 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.44 |
| Cij (N/m) | xx | yy | xy |
| xx | 31.16 | 73.66 | -3.35 |
| yy | 73.68 | -1.55 | 4.98 |
| xy | -3.48 | 5.16 | 31.29 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -61.06 N/m |
| Eigenvalue 1 | 31.69 N/m |
| Eigenvalue 2 | 90.28 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.111 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ga | -0.00 |
| 1 | Ga | -0.00 |
| 2 | Ga | 0.00 |
| 3 | Ga | 0.00 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4Ga-1 |
| Number of atoms | 4 |
| Number of species | 1 |
| Formula | Ga4 |
| Reduced formula | Ga |
| Stoichiometry | A |
| Unit cell area [Å2] | 13.823 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/A/Ga/Ga4-9a5d75b7600e |
| Old uid | Ga4-b2d8170d3b8a |
| Space group (bulk in AA-stacking) | C2/m |
| Space group number (bulk in AA-stacking) | 12 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 18 |
| Layer group | c2/m11 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 2.707 |
| Miscellaneous details | |
|---|---|
| Structure origin | Lyngby22_CDVAE |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.153 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.111 |
| minhessianeig | -0.436 |
| Dynamically stable | No |
| Energy [eV] | -10.955 |
| 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] | 0.165 |
| Heat of formation [eV/atom] | 0.165 |
