| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.344 |
| Heat of formation [eV/atom] | 0.221 |
| 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 | Au2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 14.925 |
| Thickness [Å] | 4.344 |
| Au2Se2 (2AuSe-5) | |
|---|---|
| Heat of formation [eV/atom] | 0.22 |
| Energy above convex hull [eV/atom] | 0.34 |
| 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] | -1.11 |
| Cij (N/m) | xx | yy | xy |
| xx | 50.58 | 46.15 | -0.03 |
| yy | 45.42 | 50.27 | 0.00 |
| xy | 0.00 | 0.06 | 2.93 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 2.93 N/m |
| Eigenvalue 1 | 4.64 N/m |
| Eigenvalue 2 | 96.21 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.827 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Au | 0.08 |
| 1 | Se | -0.07 |
| 2 | Se | -0.07 |
| 3 | Au | 0.05 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 42.097 |
| Interband polarizability (y) [Å] | 42.112 |
| Interband polarizability (z) [Å] | 0.835 |
| Plasma frequency (x) [eV Å0.5] | 9.104 |
| Plasma frequency (y) [eV Å0.5] | 9.110 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AuSe-5 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Au2Se2 |
| Reduced formula | AuSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 14.925 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/AuSe/Au2Se2-23345fd8fc2b |
| Old uid | Au2Se2-23345fd8fc2b |
| 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] | 4.344 |
| 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] | 3.652 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.827 |
| minhessianeig | -1.107 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 42.097 |
| Interband polarizability (y) [Å] | 42.112 |
| Interband polarizability (z) [Å] | 0.835 |
| Plasma frequency (x) [eV Å0.5] | 9.104 |
| Plasma frequency (y) [eV Å0.5] | 9.110 |
| Energy [eV] | -12.342 |
| 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] | 0.344 |
| Heat of formation [eV/atom] | 0.221 |
