| Structure info | |
|---|---|
| Layer group | p2_122 |
| Layer group number | 20 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.130 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.854 |
| Band gap (HSE06) [eV] | 1.818 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 20 |
| Layer group | p2_122 |
| Space group number (bulk in AA-stacking) | 17 |
| Space group (bulk in AA-stacking) | P222_1 |
| Point group | 222 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | I2Cu2S4 |
| Stoichiometry | ABC2 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 37.521 |
| Thickness [Å] | 3.556 |
| Cu2I2S4 (2CuIS2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.13 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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] | -0.58 |
| Cij (N/m) | xx | yy | xy |
| xx | 15.57 | 3.88 | -0.01 |
| yy | 3.58 | 21.02 | -0.00 |
| xy | 0.01 | 0.00 | 22.85 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 13.68 N/m |
| Eigenvalue 1 | 22.85 N/m |
| Eigenvalue 2 | 22.91 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.854 |
| Direct band gap (PBE) | 0.863 |
| Valence band maximum wrt. vacuum (PBE) | -5.691 |
| Conduction band minimum wrt. vacuum (PBE) | -4.837 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.818 |
| Direct band gap (HSE06) | 1.908 |
| Valence band maximum wrt. vacuum (HSE06) | -6.870 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.053 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.76 m0 |
| Max eff. mass | 3.31 m0 |
| DOS eff. mass | 1.59 m0 |
| Crystal coordinates | [0.061, 0.500] |
| Warping parameter | -0.001 |
| Barrier height | > 5.5 meV |
| Distance to barrier | > 0.0128 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.83 m0 |
| Max eff. mass | 2.23 m0 |
| DOS eff. mass | 1.35 m0 |
| Crystal coordinates | [0.009, 0.500] |
| Warping parameter | 0.007 |
| Barrier height | > 12.9 meV |
| Distance to barrier | > 0.0128 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | I | -0.37 |
| 1 | I | -0.37 |
| 2 | S | -0.04 |
| 3 | S | -0.04 |
| 4 | S | -0.04 |
| 5 | S | -0.04 |
| 6 | Cu | 0.46 |
| 7 | Cu | 0.46 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.408 |
| Interband polarizability (y) [Å] | 3.550 |
| Interband polarizability (z) [Å] | 0.354 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2CuIS2-1 |
| Number of atoms | 8 |
| Number of species | 3 |
| Formula | I2Cu2S4 |
| Reduced formula | ICuS2 |
| Stoichiometry | ABC2 |
| Unit cell area [Å2] | 37.521 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC2/CuIS2/Cu2I2S4-f8587bc84f8a |
| Old uid | Cu2I2S4-f8587bc84f8a |
| Space group (bulk in AA-stacking) | P222_1 |
| Space group number (bulk in AA-stacking) | 17 |
| Point group | 222 |
| Inversion symmetry | No |
| Layer group number | 20 |
| Layer group | p2_122 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.556 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.854 |
| Direct band gap (PBE) [eV] | 0.863 |
| gap_dir_nosoc | 0.921 |
| Vacuum level [eV] | 2.795 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -5.264 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.691 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.837 |
| minhessianeig | -0.577 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 1.818 |
| Direct band gap (HSE06) [eV] | 1.908 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.924 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.870 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.053 |
| Interband polarizability (x) [Å] | 3.408 |
| Interband polarizability (y) [Å] | 3.550 |
| Interband polarizability (z) [Å] | 0.354 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -27.658 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -0.130 |
