| Structure info | |
|---|---|
| Layer group | p42_12 |
| Layer group number | 54 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.012 |
| Heat of formation [eV/atom] | -0.161 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.164 |
| Band gap (HSE06) [eV] | 1.442 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 54 |
| Layer group | p42_12 |
| Space group number (bulk in AA-stacking) | 90 |
| Space group (bulk in AA-stacking) | P42_12 |
| Point group | 422 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Cu4S2 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 25.058 |
| Thickness [Å] | 2.583 |
| S2Cu4 (2SCu2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.16 |
| Energy above convex hull [eV/atom] | 0.01 |
| 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 | 36.78 | 6.24 | 0.00 |
| yy | 6.24 | 36.78 | 0.00 |
| xy | 0.00 | 0.00 | 39.10 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 30.54 N/m |
| Eigenvalue 1 | 39.10 N/m |
| Eigenvalue 2 | 43.02 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.00 |
| y | 0.00 | 0.00 | 0.00 |
| z | 0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.00 |
| y | -0.00 | -0.00 | -0.00 |
| z | 0.00 | -0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.164 |
| Direct band gap (PBE) | 0.164 |
| Valence band maximum wrt. vacuum (PBE) | -5.328 |
| Conduction band minimum wrt. vacuum (PBE) | -5.164 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.442 |
| Direct band gap (HSE06) | 1.442 |
| Valence band maximum wrt. vacuum (HSE06) | -6.694 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.252 |
| ZSij | ux | uy | uz |
| Px | -1.97 | 0.90 | -0.00 |
| Py | -0.90 | -1.97 | 0.00 |
| Pz | 0.00 | -0.00 | -0.10 |
| ZCuij | ux | uy | uz |
| Px | 0.99 | -0.60 | 0.43 |
| Py | -0.60 | 0.99 | -0.43 |
| Pz | 0.07 | -0.07 | 0.05 |
| ZCuij | ux | uy | uz |
| Px | 0.99 | -0.60 | -0.43 |
| Py | -0.60 | 0.99 | 0.43 |
| Pz | -0.07 | 0.07 | 0.05 |
| ZSij | ux | uy | uz |
| Px | -1.97 | -0.90 | -0.00 |
| Py | 0.90 | -1.97 | 0.00 |
| Pz | 0.00 | -0.00 | -0.10 |
| ZCuij | ux | uy | uz |
| Px | 0.99 | 0.60 | -0.43 |
| Py | 0.60 | 0.99 | -0.43 |
| Pz | -0.07 | -0.07 | 0.05 |
| ZCuij | ux | uy | uz |
| Px | 0.99 | 0.60 | 0.43 |
| Py | 0.60 | 0.99 | 0.43 |
| Pz | 0.07 | 0.07 | 0.05 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -0.63 |
| 1 | S | -0.63 |
| 2 | Cu | 0.31 |
| 3 | Cu | 0.31 |
| 4 | Cu | 0.31 |
| 5 | Cu | 0.31 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 14.400 |
| Interband polarizability (y) [Å] | 14.400 |
| Interband polarizability (z) [Å] | 0.281 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SCu2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Cu4S2 |
| Reduced formula | Cu2S |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 25.058 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/SCu2/S2Cu4-6b1425776f17 |
| Old uid | S2Cu4-adf08ccb8a4f |
| Space group (bulk in AA-stacking) | P42_12 |
| Space group number (bulk in AA-stacking) | 90 |
| Point group | 422 |
| Inversion symmetry | No |
| Layer group number | 54 |
| Layer group | p42_12 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 2.583 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.164 |
| Direct band gap (PBE) [eV] | 0.164 |
| gap_dir_nosoc | 0.205 |
| Vacuum level [eV] | 2.403 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -5.246 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.328 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.164 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.442 |
| Direct band gap (HSE06) [eV] | 1.442 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.973 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.694 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.252 |
| Interband polarizability (x) [Å] | 14.400 |
| Interband polarizability (y) [Å] | 14.400 |
| Interband polarizability (z) [Å] | 0.281 |
| Energy [eV] | -23.824 |
| 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] | 0.012 |
| Heat of formation [eV/atom] | -0.161 |
