| Structure info | |
|---|---|
| Layer group | p1 |
| Layer group number | 1 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.097 |
| Heat of formation [eV/atom] | -0.110 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.130 |
| Band gap (HSE06) [eV] | 0.158 |
| Symmetries | |
|---|---|
| 2D Bravais type | Oblique (mp) |
| Layer group number | 1 |
| Layer group | p1 |
| Space group number (bulk in AA-stacking) | 1 |
| Space group (bulk in AA-stacking) | P1 |
| Point group | 1 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Cu6S4 |
| Stoichiometry | A2B3 |
| Number of atoms | 10 |
| Unit cell area [Å2] | 43.745 |
| Thickness [Å] | 2.314 |
| S4Cu6 (2S2Cu3-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.11 |
| Energy above convex hull [eV/atom] | 0.10 |
| 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 | 46.03 | -0.30 | -3.54 |
| yy | -0.34 | 11.19 | -1.12 |
| xy | -3.66 | -1.76 | 22.68 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 11.01 N/m |
| Eigenvalue 1 | 22.32 N/m |
| Eigenvalue 2 | 46.57 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.03 | 0.10 | 0.01 |
| y | 0.05 | 0.04 | -0.27 |
| z | 0.00 | 0.00 | -0.01 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | 0.04 | -0.02 |
| y | -0.01 | 0.08 | -0.13 |
| z | -0.00 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.130 |
| Direct band gap (PBE) | 0.130 |
| Valence band maximum wrt. vacuum (PBE) | -5.382 |
| Conduction band minimum wrt. vacuum (PBE) | -5.252 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.158 |
| Direct band gap (HSE06) | 0.158 |
| Valence band maximum wrt. vacuum (HSE06) | -6.303 |
| Conduction band minimum wrt. vacuum (HSE06) | -6.145 |
| ZSij | ux | uy | uz |
| Px | -1.83 | -0.62 | -1.11 |
| Py | -1.08 | -1.63 | -0.73 |
| Pz | -0.04 | 0.01 | -0.11 |
| ZSij | ux | uy | uz |
| Px | 1.12 | -0.47 | 0.72 |
| Py | 1.68 | 2.55 | -0.57 |
| Pz | 0.05 | 0.07 | -0.10 |
| ZCuij | ux | uy | uz |
| Px | 1.26 | 0.18 | 0.29 |
| Py | -0.71 | -0.60 | 0.73 |
| Pz | 0.06 | -0.09 | 0.06 |
| ZCuij | ux | uy | uz |
| Px | 0.40 | -0.39 | -0.47 |
| Py | -1.71 | 0.87 | 0.06 |
| Pz | -0.07 | -0.09 | 0.08 |
| ZCuij | ux | uy | uz |
| Px | 0.01 | 0.94 | 0.38 |
| Py | 0.45 | -1.26 | -0.57 |
| Pz | 0.00 | -0.02 | 0.04 |
| ZSij | ux | uy | uz |
| Px | -0.78 | -0.75 | -0.11 |
| Py | 0.07 | -0.48 | -0.94 |
| Pz | 0.02 | -0.00 | -0.08 |
| ZSij | ux | uy | uz |
| Px | 0.28 | 0.60 | 0.88 |
| Py | 0.52 | 1.19 | 0.87 |
| Pz | 0.00 | 0.05 | -0.09 |
| ZCuij | ux | uy | uz |
| Px | -0.55 | -0.20 | -0.61 |
| Py | -0.73 | 0.13 | 0.77 |
| Pz | -0.06 | 0.08 | 0.06 |
| ZCuij | ux | uy | uz |
| Px | -0.46 | -0.06 | 0.23 |
| Py | 1.12 | 0.28 | 0.00 |
| Pz | 0.09 | 0.08 | 0.06 |
| ZCuij | ux | uy | uz |
| Px | 0.56 | 0.78 | -0.21 |
| Py | 0.38 | -1.04 | 0.37 |
| Pz | -0.04 | -0.10 | 0.09 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -0.63 |
| 1 | S | -0.67 |
| 2 | S | -0.64 |
| 3 | S | -0.67 |
| 4 | Cu | 0.43 |
| 5 | Cu | 0.49 |
| 6 | Cu | 0.43 |
| 7 | Cu | 0.47 |
| 8 | Cu | 0.31 |
| 9 | Cu | 0.48 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 27.900 |
| Interband polarizability (y) [Å] | 23.616 |
| Interband polarizability (z) [Å] | 0.280 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2S2Cu3-4 |
| Number of atoms | 10 |
| Number of species | 2 |
| Formula | Cu6S4 |
| Reduced formula | Cu3S2 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 43.745 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/S2Cu3/S4Cu6-dd022f1b1f0f |
| Old uid | S4Cu6-9f12b2af4e83 |
| Space group (bulk in AA-stacking) | P1 |
| Space group number (bulk in AA-stacking) | 1 |
| Point group | 1 |
| Inversion symmetry | No |
| Layer group number | 1 |
| Layer group | p1 |
| 2D Bravais type | Oblique (mp) |
| Thickness [Å] | 2.314 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.130 |
| Direct band gap (PBE) [eV] | 0.130 |
| gap_dir_nosoc | 0.163 |
| Vacuum level [eV] | 2.389 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -5.317 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.382 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.252 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.158 |
| Direct band gap (HSE06) [eV] | 0.158 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.224 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.303 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -6.145 |
| Interband polarizability (x) [Å] | 27.900 |
| Interband polarizability (y) [Å] | 23.616 |
| Interband polarizability (z) [Å] | 0.280 |
| Energy [eV] | -39.473 |
| 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] | 0.097 |
| Heat of formation [eV/atom] | -0.110 |
