| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.158 |
| Heat of formation [eV/atom] | 0.017 |
| 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 | Cu2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 14.511 |
| Thickness [Å] | 2.736 |
| Cu2Se2 (2CuSe-5) | |
|---|---|
| Heat of formation [eV/atom] | 0.02 |
| Energy above convex hull [eV/atom] | 0.16 |
| 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] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 67.98 | 41.11 | 0.00 |
| yy | 41.61 | 67.93 | 0.00 |
| xy | -0.00 | -0.00 | 26.82 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 26.60 N/m |
| Eigenvalue 1 | 26.82 N/m |
| Eigenvalue 2 | 109.32 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.179 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.32 |
| 1 | Cu | 0.34 |
| 2 | Se | -0.35 |
| 3 | Se | -0.31 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 91.038 |
| Interband polarizability (y) [Å] | 91.038 |
| Interband polarizability (z) [Å] | 0.422 |
| Plasma frequency (x) [eV Å0.5] | 4.528 |
| Plasma frequency (y) [eV Å0.5] | 4.528 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 33.1 | 2 |
| Mode 3 | 95.4 | 1 |
| Mode 4 | 115.7 | 1 |
| Mode 5 | 163.4 | 1 |
| Mode 6 | 220.7 | 2 |
| Mode 7 | 227. | 2 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2CuSe-5 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Cu2Se2 |
| Reduced formula | CuSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 14.511 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/CuSe/Cu2Se2-6338a036fe4f |
| Old uid | Cu2Se2-6338a036fe4f |
| 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] | 2.736 |
| 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] | 3.105 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.179 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 91.038 |
| Interband polarizability (y) [Å] | 91.038 |
| Interband polarizability (z) [Å] | 0.422 |
| Plasma frequency (x) [eV Å0.5] | 4.528 |
| Plasma frequency (y) [eV Å0.5] | 4.528 |
| Energy [eV] | -14.251 |
| 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] | 0.158 |
| Heat of formation [eV/atom] | 0.017 |
