| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.128 |
| Heat of formation [eV/atom] | 0.028 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | CuSe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 8.207 |
| Thickness [Å] | 3.984 |
| CuSe2 (1CuSe2-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.03 |
| Energy above convex hull [eV/atom] | 0.13 |
| 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] | -0.04 |
| Cij (N/m) | xx | yy | xy |
| xx | 50.21 | 42.64 | -0.00 |
| yy | 42.64 | 50.21 | -0.00 |
| xy | 0.00 | 0.00 | 10.90 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 7.57 N/m |
| Eigenvalue 1 | 10.90 N/m |
| Eigenvalue 2 | 92.86 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.158 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.36 |
| 1 | Se | -0.18 |
| 2 | Se | -0.18 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 15.426 |
| Interband polarizability (y) [Å] | 15.373 |
| Interband polarizability (z) [Å] | 0.483 |
| Plasma frequency (x) [eV Å0.5] | 17.347 |
| Plasma frequency (y) [eV Å0.5] | 17.374 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 59.9 | 2 |
| Mode 3 | 98.5 | 2 |
| Mode 4 | 145.9 | 1 |
| Mode 5 | 219.2 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1CuSe2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | CuSe2 |
| Reduced formula | CuSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 8.207 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuSe2/CuSe2-6eefeca82885 |
| Old uid | CuSe2-6eefeca82885 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.984 |
| 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] | 4.449 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.158 |
| minhessianeig | -0.035 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 15.426 |
| Interband polarizability (y) [Å] | 15.373 |
| Interband polarizability (z) [Å] | 0.483 |
| Plasma frequency (x) [eV Å0.5] | 17.347 |
| Plasma frequency (y) [eV Å0.5] | 17.374 |
| Energy [eV] | -10.559 |
| 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] | 0.128 |
| Heat of formation [eV/atom] | 0.028 |
