| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.038 |
| Heat of formation [eV/atom] | -0.110 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.568 |
| Band gap (HSE06) [eV] | 1.158 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| Space group number (bulk in AA-stacking) | 14 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | I4Cu4S4 |
| Stoichiometry | ABC |
| Number of atoms | 12 |
| Unit cell area [Å2] | 42.781 |
| Thickness [Å] | 4.743 |
| Cu4I4S4 (4CuIS-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.11 |
| Energy above convex hull [eV/atom] | 0.04 |
| Monolayers from C2DB | |
|---|---|
| S4Cu6 (2S2Cu3-1) | -0.21 eV/atom |
| S4Cu6 (2S2Cu3-2) | -0.21 eV/atom |
| Cu2I2 (2CuI-1) | -0.17 eV/atom |
| S2Cu4 (2SCu2-1) | -0.16 eV/atom |
| Cu2I2 (2CuI-2) | -0.16 eV/atom |
| Cu3I3 (3CuI-1) | -0.15 eV/atom |
| Cu5I5 (5CuI-1) | -0.14 eV/atom |
| Cu6I6 (6CuI-1) | -0.14 eV/atom |
| Cu4I4 (4CuI-1) | -0.13 eV/atom |
| Cu2I2S4 (2CuIS2-1) | -0.13 eV/atom |
| S2Cu4 (2SCu2-2) | -0.13 eV/atom |
| CuI2 (1CuI2-1) | -0.13 eV/atom |
| S4Cu6 (2S2Cu3-3) | -0.12 eV/atom |
| Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
| Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
| S4Cu6 (2S2Cu3-4) | -0.11 eV/atom |
| Cu4I4S4, (4CuIS-1) | -0.11 eV/atom |
| Cu3I6 (3CuI2-1) | -0.11 eV/atom |
| S6Cu12 (6SCu2-1) | -0.10 eV/atom |
| Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
| Cu6I6 (6CuI-2) | -0.10 eV/atom |
| Cu2S2 (2CuS-1) | -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 |
| Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
| Cu2S2 (2CuS-2) | -0.09 eV/atom |
| Cu4I4 (4CuI-2) | -0.09 eV/atom |
| CuI (1CuI-1) | -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 |
| Cu2I4 (2CuI2-2) | -0.06 eV/atom |
| Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
| CuI2 (1CuI2-2) | -0.05 eV/atom |
| Cu2S2 (2CuS-3) | -0.05 eV/atom |
| Cu2S4 (2CuS2-1) | -0.03 eV/atom |
| Cu2I5 (1Cu2I5-1) | -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 |
| Cu2I2S2 (2CuIS-1) | 0.05 eV/atom |
| Cu2I6 (2CuI3-1) | 0.05 eV/atom |
| CuI2 (1CuI2-3) | 0.09 eV/atom |
| Cu2I6 (2CuI3-2) | 0.10 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 |
| DVB [eV] | xx | yy | xy |
| Γ | -1.66 | -1.37 | 0.00 |
| X | -0.25 | -1.05 | -0.00 |
| S | -0.56 | -0.34 | -0.00 |
| Y | -0.57 | -0.74 | 0.00 |
| kVBM | -1.66 | -1.37 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 0.82 | -0.35 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.90 | -1.31 | 0.00 |
| X | -1.08 | -1.82 | -0.00 |
| S | -0.61 | -0.74 | -0.00 |
| Y | -0.78 | -1.69 | -0.00 |
| kCBM | -0.83 | -1.73 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 27.48 | 7.44 | 0.00 |
| yy | 7.41 | 29.44 | -0.00 |
| xy | 0.00 | -0.00 | 27.16 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 20.97 N/m |
| Eigenvalue 1 | 27.16 N/m |
| Eigenvalue 2 | 35.95 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.568 |
| Direct band gap (PBE) | 0.626 |
| Valence band maximum wrt. vacuum (PBE) | -5.993 |
| Conduction band minimum wrt. vacuum (PBE) | -5.425 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.158 |
| Direct band gap (HSE06) | 1.193 |
| Valence band maximum wrt. vacuum (HSE06) | -6.937 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.779 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.07 m0 |
| Max eff. mass | 13.92 m0 |
| DOS eff. mass | 3.92 m0 |
| Crystal coordinates | [0.000, 0.057] |
| Warping parameter | -0.016 |
| Barrier height | > 0.2 meV |
| Distance to barrier | > 0.0098 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.53 m0 |
| Max eff. mass | 3.23 m0 |
| DOS eff. mass | 1.31 m0 |
| Crystal coordinates | [-0.000, 0.426] |
| Warping parameter | 0.012 |
| Barrier height | > 4.8 meV |
| Distance to barrier | > 0.00997 Å-1 |
| ZSij | ux | uy | uz |
| Px | 0.61 | 1.34 | 1.18 |
| Py | 0.98 | 0.61 | -0.35 |
| Pz | 0.08 | -0.01 | 0.05 |
| ZSij | ux | uy | uz |
| Px | 0.61 | 1.34 | 1.18 |
| Py | 0.98 | 0.61 | -0.35 |
| Pz | 0.08 | -0.01 | 0.05 |
| ZCuij | ux | uy | uz |
| Px | 0.91 | -1.41 | -1.13 |
| Py | -0.84 | 0.49 | 0.03 |
| Pz | -0.02 | 0.01 | 0.11 |
| ZCuij | ux | uy | uz |
| Px | 0.91 | -1.41 | -1.13 |
| Py | -0.84 | 0.49 | 0.03 |
| Pz | -0.02 | 0.01 | 0.11 |
| ZIij | ux | uy | uz |
| Px | -1.52 | 0.40 | -0.05 |
| Py | -0.22 | -1.10 | -0.39 |
| Pz | -0.06 | 0.04 | -0.16 |
| ZIij | ux | uy | uz |
| Px | -1.52 | 0.40 | -0.05 |
| Py | -0.22 | -1.10 | -0.39 |
| Pz | -0.06 | 0.04 | -0.16 |
| ZSij | ux | uy | uz |
| Px | 0.61 | -1.34 | 1.18 |
| Py | -0.98 | 0.61 | 0.35 |
| Pz | 0.08 | 0.01 | 0.05 |
| ZSij | ux | uy | uz |
| Px | 0.61 | -1.34 | 1.18 |
| Py | -0.98 | 0.61 | 0.35 |
| Pz | 0.08 | 0.01 | 0.05 |
| ZCuij | ux | uy | uz |
| Px | 0.91 | 1.41 | -1.13 |
| Py | 0.84 | 0.49 | -0.03 |
| Pz | -0.02 | -0.01 | 0.11 |
| ZCuij | ux | uy | uz |
| Px | 0.91 | 1.41 | -1.13 |
| Py | 0.84 | 0.49 | -0.03 |
| Pz | -0.02 | -0.01 | 0.11 |
| ZIij | ux | uy | uz |
| Px | -1.52 | -0.40 | -0.05 |
| Py | 0.22 | -1.10 | 0.39 |
| Pz | -0.06 | -0.04 | -0.16 |
| ZIij | ux | uy | uz |
| Px | -1.52 | -0.40 | -0.05 |
| Py | 0.22 | -1.10 | 0.39 |
| Pz | -0.06 | -0.04 | -0.16 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -0.27 |
| 1 | S | -0.27 |
| 2 | S | -0.27 |
| 3 | S | -0.27 |
| 4 | Cu | 0.55 |
| 5 | Cu | 0.55 |
| 6 | Cu | 0.55 |
| 7 | Cu | 0.55 |
| 8 | I | -0.28 |
| 9 | I | -0.28 |
| 10 | I | -0.28 |
| 11 | I | -0.28 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4CuIS-1 |
| Number of atoms | 12 |
| Number of species | 3 |
| Formula | I4Cu4S4 |
| Reduced formula | ICuS |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 42.781 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/CuIS/Cu4I4S4-30bdc98a7b4c |
| Old uid | Cu4I4S4-1ca2a61e8ebb |
| Space group (bulk in AA-stacking) | P2_1/c |
| Space group number (bulk in AA-stacking) | 14 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 4.743 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.568 |
| Direct band gap (PBE) [eV] | 0.626 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.718 |
| Vacuum level [eV] | 1.998 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.709 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.993 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.425 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.158 |
| Direct band gap (HSE06) [eV] | 1.193 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.358 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.937 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.779 |
| Energy [eV] | -38.248 |
| 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] | 0.038 |
| Heat of formation [eV/atom] | -0.110 |
