| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.443 |
| Heat of formation [eV/atom] | 0.361 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | AuSe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.427 |
| Thickness [Å] | 3.263 |
| AuSe2 (1AuSe2-3) | |
|---|---|
| Heat of formation [eV/atom] | 0.36 |
| Energy above convex hull [eV/atom] | 0.44 |
| Monolayers from C2DB | |
|---|---|
| Au4Se4 (4AuSe-1) | -0.12 eV/atom |
| Au2Se2 (2AuSe-1) | -0.12 eV/atom |
| Se2Au4 (2SeAu2-1) | -0.04 eV/atom |
| Au2Se4 (2AuSe2-1) | 0.03 eV/atom |
| Au2Se2 (2AuSe-2) | 0.12 eV/atom |
| AuSe2 (1AuSe2-1) | 0.18 eV/atom |
| Au2Se2 (2AuSe-3) | 0.19 eV/atom |
| Au2Se2 (2AuSe-4) | 0.20 eV/atom |
| AuSe2 (1AuSe2-2) | 0.21 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Au2Se2 (2AuSe-5) | 0.22 eV/atom |
| Au2Se2 (2AuSe-6) | 0.23 eV/atom |
| Au2Se2 (2AuSe-7) | 0.29 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| SeAu2 (1SeAu2-1) | 0.29 eV/atom |
| AuSe2, (1AuSe2-3) | 0.36 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 20.22 | 28.98 | 0.26 |
| yy | -19.11 | 28.76 | 0.47 |
| xy | 0.00 | 0.00 | 50.32 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 24.49 N/m |
| Eigenvalue 1 | 24.49 N/m |
| Eigenvalue 2 | 50.32 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.223 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Au | 0.10 |
| 1 | Se | -0.05 |
| 2 | Se | -0.05 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 20.017 |
| Interband polarizability (y) [Å] | 20.017 |
| Interband polarizability (z) [Å] | 0.588 |
| Plasma frequency (x) [eV Å0.5] | 8.829 |
| Plasma frequency (y) [eV Å0.5] | 8.829 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 51.3 | 2 |
| Mode 3 | 95.6 | 2 |
| Mode 4 | 163.2 | 1 |
| Mode 5 | 178.2 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AuSe2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | AuSe2 |
| Reduced formula | AuSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 11.427 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AuSe2/AuSe2-73fa98eaebb6 |
| Old uid | AuSe2-73fa98eaebb6 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.263 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.820 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.223 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 20.017 |
| Interband polarizability (y) [Å] | 20.017 |
| Interband polarizability (z) [Å] | 0.588 |
| Plasma frequency (x) [eV Å0.5] | 8.829 |
| Plasma frequency (y) [eV Å0.5] | 8.829 |
| Energy [eV] | -9.012 |
| Magnetic | No |
| 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] | 0.443 |
| Heat of formation [eV/atom] | 0.361 |
