| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.148 |
| Heat of formation [eV/atom] | -0.003 |
| Dynamically stable | No |
| 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 | I2Cu2Se2 |
| Stoichiometry | ABC |
| Number of atoms | 6 |
| Unit cell area [Å2] | 17.840 |
| Thickness [Å] | 6.549 |
| Cu2I2Se2 (2CuISe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.00 |
| Energy above convex hull [eV/atom] | 0.15 |
| Monolayers from C2DB | |
|---|---|
| Cu2I2 (2CuI-1) | -0.17 eV/atom |
| Cu2I2 (2CuI-2) | -0.16 eV/atom |
| Cu3I3 (3CuI-1) | -0.15 eV/atom |
| Cu4I4Se4 (4CuISe-1) | -0.15 eV/atom |
| Cu2I2Se4 (2CuISe2-1) | -0.14 eV/atom |
| Cu5I5 (5CuI-1) | -0.14 eV/atom |
| Cu6I6 (6CuI-1) | -0.14 eV/atom |
| Cu4I4 (4CuI-1) | -0.13 eV/atom |
| CuI2 (1CuI2-1) | -0.13 eV/atom |
| Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
| Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
| Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
| Se2Cu4 (2SeCu2-1) | -0.11 eV/atom |
| Cu3I6 (3CuI2-1) | -0.11 eV/atom |
| Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
| Cu6I6 (6CuI-2) | -0.10 eV/atom |
| Cu3I3 (3CuI-2) | -0.10 eV/atom |
| Cu6I6 (6CuI-3) | -0.10 eV/atom |
| Cu3I3 (3CuI-3) | -0.10 eV/atom |
| Cu3I3 (3CuI-4) | -0.09 eV/atom |
| Cu2I4 (2CuI2-1) | -0.09 eV/atom |
| SeCu2I2 (1SeCu2I2-1) | -0.09 eV/atom |
| Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
| Cu4I4 (4CuI-2) | -0.09 eV/atom |
| CuI (1CuI-1) | -0.08 eV/atom |
| Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
| Cu4I8 (4CuI2-1) | -0.08 eV/atom |
| Cu4I8 (4CuI2-2) | -0.08 eV/atom |
| Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
| Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
| Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
| Cu2I4 (2CuI2-2) | -0.06 eV/atom |
| Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
| CuI2 (1CuI2-2) | -0.05 eV/atom |
| Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
| Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
| Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
| Cu2I2Se2, (2CuISe-1) | -0.00 eV/atom |
| Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
| Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
| CuSe2 (1CuSe2-1) | 0.03 eV/atom |
| Cu2I6 (2CuI3-1) | 0.05 eV/atom |
| CuI2 (1CuI2-3) | 0.09 eV/atom |
| Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
| Cu2I6 (2CuI3-2) | 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] | -0.15 |
| Cij (N/m) | xx | yy | xy |
| xx | 32.46 | 17.75 | 0.00 |
| yy | 13.52 | 60.43 | 0.00 |
| xy | 0.00 | 0.00 | 1.97 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 1.97 N/m |
| Eigenvalue 1 | 25.58 N/m |
| Eigenvalue 2 | 67.32 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.638 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.45 |
| 1 | Cu | 0.45 |
| 2 | Se | -0.23 |
| 3 | Se | -0.23 |
| 4 | I | -0.22 |
| 5 | I | -0.22 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 153.655 |
| Interband polarizability (y) [Å] | 66.430 |
| Interband polarizability (z) [Å] | 0.761 |
| Plasma frequency (x) [eV Å0.5] | 7.387 |
| Plasma frequency (y) [eV Å0.5] | 8.781 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2CuISe-1 |
| Number of atoms | 6 |
| Number of species | 3 |
| Formula | I2Cu2Se2 |
| Reduced formula | ICuSe |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 17.840 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/CuISe/Cu2I2Se2-ab1add9e617c |
| Old uid | Cu2I2Se2-ab1add9e617c |
| 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] | 6.549 |
| 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] | 4.141 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.638 |
| minhessianeig | -0.149 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 153.655 |
| Interband polarizability (y) [Å] | 66.430 |
| Interband polarizability (z) [Å] | 0.761 |
| Plasma frequency (x) [eV Å0.5] | 7.387 |
| Plasma frequency (y) [eV Å0.5] | 8.781 |
| Energy [eV] | -17.294 |
| 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] | 0.148 |
| Heat of formation [eV/atom] | -0.003 |
