| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.060 |
| Heat of formation [eV/atom] | -0.081 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Cu2Se2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 11.405 |
| Thickness [Å] | 3.677 |
| Cu2Se2 (2CuSe-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.08 |
| Energy above convex hull [eV/atom] | 0.06 |
| 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 | 67.42 | 6.01 | 0.00 |
| yy | 1.86 | 66.39 | 0.00 |
| xy | 0.00 | 0.00 | 36.98 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 36.98 N/m |
| Eigenvalue 1 | 63.53 N/m |
| Eigenvalue 2 | 70.29 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.095 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.30 |
| 1 | Cu | 0.30 |
| 2 | Se | -0.30 |
| 3 | Se | -0.30 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 27.494 |
| Interband polarizability (y) [Å] | 7.062 |
| Interband polarizability (z) [Å] | 0.463 |
| Plasma frequency (x) [eV Å0.5] | 8.060 |
| Plasma frequency (y) [eV Å0.5] | 14.100 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2CuSe-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Cu2Se2 |
| Reduced formula | CuSe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 11.405 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/CuSe/Cu2Se2-5f564d5a3465 |
| Old uid | Cu2Se2-d027168928ce |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.677 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.146 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.095 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 27.494 |
| Interband polarizability (y) [Å] | 7.062 |
| Interband polarizability (z) [Å] | 0.463 |
| Plasma frequency (x) [eV Å0.5] | 8.060 |
| Plasma frequency (y) [eV Å0.5] | 14.100 |
| Energy [eV] | -14.642 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| 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] | 0.060 |
| Heat of formation [eV/atom] | -0.081 |