| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.263 |
| Heat of formation [eV/atom] | 0.181 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | AuSe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 12.548 |
| Thickness [Å] | 2.857 |
| AuSe2 (1AuSe2-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.18 |
| Energy above convex hull [eV/atom] | 0.26 |
| 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] | -1.45 |
| Cij (N/m) | xx | yy | xy |
| xx | 40.78 | 9.91 | 0.00 |
| yy | 10.05 | 40.56 | 0.00 |
| xy | 0.00 | 0.00 | 30.87 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 30.69 N/m |
| Eigenvalue 1 | 30.87 N/m |
| Eigenvalue 2 | 50.65 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.052 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Au | 0.15 |
| 1 | Se | -0.07 |
| 2 | Se | -0.07 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 47.277 |
| Interband polarizability (y) [Å] | 47.277 |
| Interband polarizability (z) [Å] | 0.464 |
| Plasma frequency (x) [eV Å0.5] | 7.758 |
| Plasma frequency (y) [eV Å0.5] | 7.758 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AuSe2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | AuSe2 |
| Reduced formula | AuSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 12.548 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AuSe2/AuSe2-92f3c70d2638 |
| Old uid | AuSe2-92f3c70d2638 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.857 |
| 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] | 3.541 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.052 |
| minhessianeig | -1.448 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 47.277 |
| Interband polarizability (y) [Å] | 47.277 |
| Interband polarizability (z) [Å] | 0.464 |
| Plasma frequency (x) [eV Å0.5] | 7.758 |
| Plasma frequency (y) [eV Å0.5] | 7.758 |
| Energy [eV] | -9.552 |
| 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] | 0.263 |
| Heat of formation [eV/atom] | 0.181 |
