| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.039 |
| Heat of formation [eV/atom] | -0.265 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.215 |
| Band gap (HSE06) [eV] | 0.998 |
| I2Ir2S2 (2IIrS-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.26 |
| Energy above convex hull [eV/atom] | 0.04 |
| Monolayers from C2DB | |
|---|---|
| Ir4S8, (4IrS2-1) | -0.38 eV/atom |
| Ir5S10, (5IrS2-1) | -0.36 eV/atom |
| Ir2S4, (2IrS2-1) | -0.31 eV/atom |
| IrS2, (1IrS2-1) | -0.28 eV/atom |
| I2Ir2S2, (2IIrS-1) | -0.26 eV/atom |
| I2Ir2S2, (2IIrS-2) | -0.23 eV/atom |
| Ir4S6, (2Ir2S3-1) | -0.22 eV/atom |
| Ir2S2, (2IrS-1) | -0.19 eV/atom |
| Ir2S2, (2IrS-2) | -0.16 eV/atom |
| Ir2I6, (2IrI3-1) | -0.16 eV/atom |
| Ir2S6, (2IrS3-1) | -0.13 eV/atom |
| I2Ir2S4, (2IIrS2-1) | -0.05 eV/atom |
| Ir2S4, (2IrS2-2) | -0.05 eV/atom |
| Ir2S2, (2IrS-3) | -0.05 eV/atom |
| Ir2S2, (2IrS-4) | -0.03 eV/atom |
| Ir2S2, (2IrS-5) | -0.02 eV/atom |
| Ir2S2, (2IrS-6) | 0.02 eV/atom |
| IrS2, (1IrS2-2) | 0.06 eV/atom |
| Ir2S2, (2IrS-7) | 0.08 eV/atom |
| IrS2, (1IrS2-3) | 0.10 eV/atom |
| IrI2, (1IrI2-1) | 0.25 eV/atom |
| Ir2I6, (2IrI3-2) | 0.26 eV/atom |
| IrI2, (1IrI2-2) | 0.44 eV/atom |
| S2, (2S-1) | 0.45 eV/atom |
| S2, (2S-2) | 0.62 eV/atom |
| I2Ir2, (2IIr-1) | 0.66 eV/atom |
| IrI2, (1IrI2-3) | 0.67 eV/atom |
| I2Ir2, (2IIr-2) | 0.82 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 165.90 | 9.19 | -0.00 |
| yy | 9.52 | 97.28 | -0.00 |
| xy | 0.00 | 0.00 | 53.67 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 53.67 N/m |
| Eigenvalue 1 | 96.03 N/m |
| Eigenvalue 2 | 167.15 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | -3.32 | 2.05 | -0.00 |
| X | -1.15 | -0.61 | -0.00 |
| S | 0.95 | 1.29 | -0.47 |
| Y | -1.47 | 1.17 | 0.00 |
| kVBM | -3.32 | 2.05 | -0.00 |
| xx | yy | xy | |
| Band Gap | -0.91 | 0.09 | 0.00 |
| DCB (eV) | xx | yy | xy |
| Γ | -7.07 | 1.81 | -0.00 |
| X | -0.79 | -0.09 | 0.00 |
| S | 1.18 | -3.17 | 0.20 |
| Y | -6.23 | 2.63 | -0.00 |
| kCBM | -4.23 | 2.14 | 0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.13 m0 |
| Max eff. mass | 2.13 m0 |
| DOS eff. mass | 0.54 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | -0.022 |
| Barrier height | > 19.4 meV |
| Distance to barrier | > 0.0168 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.13 m0 |
| Max eff. mass | 3.51 m0 |
| DOS eff. mass | 0.66 m0 |
| Crystal coordinates | [-0.025, -0.350] |
| Warping parameter | 0.000 |
| Barrier height | > 7.9 meV |
| Distance to barrier | > 0.0168 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 1.00 |
| KVP: Direct band gap (HSE06) [eV] | 1.13 |
| Valence band maximum wrt. vacuum level (HSE06) | -5.18 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -4.18 eV |
| ZIrij | ux | uy | uz |
| Px | 0.40 | -0.00 | -0.00 |
| Py | -0.00 | -0.00 | -0.00 |
| Pz | 0.00 | 0.00 | 0.09 |
| ZSij | ux | uy | uz |
| Px | -1.58 | 0.00 | 0.00 |
| Py | -0.00 | 1.50 | 0.00 |
| Pz | -0.00 | -0.00 | 0.10 |
| ZIij | ux | uy | uz |
| Px | 1.18 | 0.00 | -0.00 |
| Py | 0.00 | -1.50 | 0.00 |
| Pz | 0.00 | 0.00 | -0.18 |
| ZIrij | ux | uy | uz |
| Px | 0.40 | 0.00 | -0.00 |
| Py | -0.00 | -0.00 | 0.00 |
| Pz | 0.00 | 0.00 | 0.09 |
| ZSij | ux | uy | uz |
| Px | -1.58 | -0.00 | -0.00 |
| Py | -0.00 | 1.50 | -0.00 |
| Pz | 0.00 | 0.00 | 0.10 |
| ZIij | ux | uy | uz |
| Px | 1.18 | -0.00 | 0.00 |
| Py | 0.00 | -1.50 | 0.00 |
| Pz | 0.00 | 0.00 | -0.18 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 31.040 |
| Static interband polarizability at (y) [Å] | 6.973 |
| Static interband polarizability at (z) [Å] | 0.590 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 4.04 |
| Phonons only (y) | 0.93 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 35.08 |
| Total (phonons + electrons) (y) | 7.90 |
| Total (phonons + electrons) (z) | 0.60 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ir | 0.39 |
| 1 | Ir | 0.39 |
| 2 | S | -0.28 |
| 3 | S | -0.28 |
| 4 | I | -0.11 |
| 5 | I | -0.11 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2IIrS-1 |
| Number of atoms | 6 |
| Number of species | 3 |
| Formula | I2Ir2S2 |
| Reduced formula | IIrS |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 17.268 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/IIrS/I2Ir2S2-3b5f1a6b5904 |
| Old uid | I2Ir2S2-3b5f1a6b5904 |
| Inversion symmetry | Yes |
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.215 |
| gap_dir | 0.340 |
| gap_dir_nosoc | 0.277 |
| Vacuum level [eV] | 4.484 |
| Fermi level [eV] | -0.012 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.998 |
| Miscellaneous details | |
|---|---|
| gap_dir_hse | 1.126 |
| vbm_hse | -0.695 |
| cbm_hse | 0.302 |
| Static interband polarizability at (x) [Å] | 31.040 |
| Static interband polarizability at (y) [Å] | 6.973 |
| Static interband polarizability at (z) [Å] | 0.590 |
| Static polarizability (phonons) (x) [Å] | 4.037 |
| Static polarizability (phonons + electrons) (x) [Å] | 35.077 |
| Static polarizability (phonons) (y) [Å] | 0.929 |
| Static polarizability (phonons + electrons) (y) [Å] | 7.901 |
| Static polarizability (phonons) (z) [Å] | 0.008 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.598 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -31.254 |
| Magnetic state | NM |
| 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] | 0.039 |
| Heat of formation [eV/atom] | -0.265 |
