| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.424 |
| Heat of formation [eV/atom] | 0.283 |
| Dynamically stable | Yes |
| 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 | CuS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 9.856 |
| Thickness [Å] | 2.570 |
| CuS2 (1CuS2-3) | |
|---|---|
| Heat of formation [eV/atom] | 0.28 |
| Energy above convex hull [eV/atom] | 0.42 |
| Monolayers from C2DB | |
|---|---|
| S4Cu6 (2S2Cu3-1) | -0.21 eV/atom |
| S4Cu6 (2S2Cu3-2) | -0.21 eV/atom |
| S2Cu4 (2SCu2-1) | -0.16 eV/atom |
| S2Cu4 (2SCu2-2) | -0.13 eV/atom |
| S4Cu6 (2S2Cu3-3) | -0.12 eV/atom |
| S4Cu6 (2S2Cu3-4) | -0.11 eV/atom |
| S6Cu12 (6SCu2-1) | -0.10 eV/atom |
| Cu2S2 (2CuS-1) | -0.10 eV/atom |
| Cu2S2 (2CuS-2) | -0.09 eV/atom |
| Cu2S2 (2CuS-3) | -0.05 eV/atom |
| Cu2S4 (2CuS2-1) | -0.03 eV/atom |
| Cu2S2 (2CuS-4) | -0.00 eV/atom |
| Cu2S2 (2CuS-5) | 0.03 eV/atom |
| Cu2S2 (2CuS-6) | 0.04 eV/atom |
| SCu2 (1SCu2-1) | 0.12 eV/atom |
| Cu4S14 (2Cu2S7-1) | 0.15 eV/atom |
| CuS2 (1CuS2-1) | 0.16 eV/atom |
| CuS2 (1CuS2-2) | 0.22 eV/atom |
| Cu2S5 (1Cu2S5-1) | 0.27 eV/atom |
| CuS2, (1CuS2-3) | 0.28 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 33.82 | 13.74 | 0.25 |
| yy | 13.52 | 36.73 | 0.41 |
| xy | 0.00 | 0.00 | 22.70 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 21.57 N/m |
| Eigenvalue 1 | 22.70 N/m |
| Eigenvalue 2 | 48.98 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.875 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Cu | 0.68 |
| 1 | S | -0.34 |
| 2 | S | -0.34 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 50.739 |
| Interband polarizability (y) [Å] | 50.739 |
| Interband polarizability (z) [Å] | 0.378 |
| Plasma frequency (x) [eV Å0.5] | 8.365 |
| Plasma frequency (y) [eV Å0.5] | 8.365 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 114.7 | 2 |
| Mode 3 | 271.4 | 1 |
| Mode 4 | 303.9 | 3 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1CuS2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | CuS2 |
| Reduced formula | CuS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 9.856 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/CuS2/CuS2-46763ef31815 |
| Old uid | CuS2-46763ef31815 |
| 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] | 2.570 |
| 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] | 3.439 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.875 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 50.739 |
| Interband polarizability (y) [Å] | 50.739 |
| Interband polarizability (z) [Å] | 0.378 |
| Plasma frequency (x) [eV Å0.5] | 8.365 |
| Plasma frequency (y) [eV Å0.5] | 8.365 |
| Energy [eV] | -10.984 |
| 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] | 0.424 |
| Heat of formation [eV/atom] | 0.283 |
