| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.265 |
| Heat of formation [eV/atom] | 0.124 |
| 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 | Cu2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 12.581 |
| Thickness [Å] | 4.093 |
| Cu2Se2 (2CuSe-6) | |
|---|---|
| Heat of formation [eV/atom] | 0.12 |
| Energy above convex hull [eV/atom] | 0.27 |
| Monolayers from C2DB | |
|---|---|
| Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
| Se2Cu4 (2SeCu2-1) | -0.11 eV/atom |
| Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
| Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
| Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
| Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
| Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
| Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
| Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
| CuSe2 (1CuSe2-1) | 0.03 eV/atom |
| Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
| CuSe2 (1CuSe2-2) | 0.12 eV/atom |
| Cu2Se2, (2CuSe-6) | 0.12 eV/atom |
| SeCu2 (1SeCu2-1) | 0.14 eV/atom |
| CuSe2 (1CuSe2-3) | 0.17 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.72 |
| Cij (N/m) | xx | yy | xy |
| xx | 32.11 | 25.55 | -0.05 |
| yy | 25.40 | 29.57 | -0.04 |
| xy | 0.03 | 0.00 | 3.94 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 3.94 N/m |
| Eigenvalue 1 | 5.33 N/m |
| Eigenvalue 2 | 56.34 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -6.168 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.37 |
| 1 | Se | -0.38 |
| 2 | Se | -0.38 |
| 3 | Cu | 0.38 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 55.716 |
| Interband polarizability (y) [Å] | 52.980 |
| Interband polarizability (z) [Å] | 0.519 |
| Plasma frequency (x) [eV Å0.5] | 9.547 |
| Plasma frequency (y) [eV Å0.5] | 9.564 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2CuSe-6 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Cu2Se2 |
| Reduced formula | CuSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 12.581 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuSe/Cu2Se2-21e73df39ca5 |
| Old uid | Cu2Se2-21e73df39ca5 |
| 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] | 4.093 |
| 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] | 3.590 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.168 |
| minhessianeig | -0.716 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 55.716 |
| Interband polarizability (y) [Å] | 52.980 |
| Interband polarizability (z) [Å] | 0.519 |
| Plasma frequency (x) [eV Å0.5] | 9.547 |
| Plasma frequency (y) [eV Å0.5] | 9.564 |
| Energy [eV] | -13.822 |
| 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] | 0.265 |
| Heat of formation [eV/atom] | 0.124 |
