| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.500 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.355 |
| Band gap (HSE06) [eV] | 1.201 |
| Cl2Ir2S2 (2ClIrS-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.50 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Ir2Cl6, (2IrCl3-1) | -0.55 eV/atom |
| Cl2Ir2S2, (2ClIrS-1) | -0.50 eV/atom |
| ClIrS, (1ClIrS-1) | -0.46 eV/atom |
| Cl2Ir2S2, (2ClIrS-2) | -0.45 eV/atom |
| 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 |
| Ir4S6, (2Ir2S3-1) | -0.22 eV/atom |
| Ir2S2, (2IrS-1) | -0.19 eV/atom |
| Ir2S2, (2IrS-2) | -0.16 eV/atom |
| Ir2S6, (2IrS3-1) | -0.13 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 |
| Ir2Cl6, (2IrCl3-2) | 0.00 eV/atom |
| Ir2S2, (2IrS-6) | 0.02 eV/atom |
| IrS2, (1IrS2-2) | 0.06 eV/atom |
| Ir2S2, (2IrS-7) | 0.08 eV/atom |
| Cl2Ir2, (2ClIr-1) | 0.09 eV/atom |
| IrCl2, (1IrCl2-1) | 0.10 eV/atom |
| IrS2, (1IrS2-3) | 0.10 eV/atom |
| IrCl2, (1IrCl2-2) | 0.21 eV/atom |
| S2, (2S-1) | 0.45 eV/atom |
| IrCl2, (1IrCl2-3) | 0.55 eV/atom |
| S2, (2S-2) | 0.62 eV/atom |
| Cl2Ir2, (2ClIr-2) | 0.82 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 170.48 | 11.97 | 0.00 |
| yy | 11.47 | 112.93 | -0.00 |
| xy | 0.00 | 0.00 | 59.53 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 59.53 N/m |
| Eigenvalue 1 | 110.64 N/m |
| Eigenvalue 2 | 172.77 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | -1.77 | 1.49 | -0.00 |
| X | 4.07 | 1.27 | -0.00 |
| S | 1.82 | -0.40 | -0.46 |
| Y | -0.38 | 1.57 | 0.00 |
| kVBM | -1.77 | 1.49 | -0.00 |
| xx | yy | xy | |
| Band Gap | -6.61 | 0.55 | 0.00 |
| DCB (eV) | xx | yy | xy |
| Γ | -6.59 | 1.41 | 0.00 |
| X | -1.56 | 0.39 | 0.00 |
| S | 1.98 | -5.72 | 0.56 |
| Y | -8.37 | 2.04 | 0.00 |
| kCBM | -8.37 | 2.04 | 0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.12 m0 |
| Max eff. mass | 2.04 m0 |
| DOS eff. mass | 0.50 m0 |
| Crystal coordinates | [-0.000, -0.000] |
| Warping parameter | -0.006 |
| Barrier height | > 43.6 meV |
| Distance to barrier | > 0.0235 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.23 m0 |
| Max eff. mass | 2.01 m0 |
| DOS eff. mass | 0.68 m0 |
| Crystal coordinates | [0.000, -0.361] |
| Warping parameter | 0.000 |
| Barrier height | > 33.7 meV |
| Distance to barrier | > 0.0236 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 1.20 |
| KVP: Direct band gap (HSE06) [eV] | 1.20 |
| Valence band maximum wrt. vacuum level (HSE06) | -6.29 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -5.09 eV |
| ZIrij | ux | uy | uz |
| Px | 1.39 | -0.00 | -0.00 |
| Py | -0.00 | 0.62 | -0.00 |
| Pz | 0.00 | 0.00 | 0.17 |
| ZSij | ux | uy | uz |
| Px | -2.49 | -0.00 | 0.00 |
| Py | -0.00 | 1.58 | -0.00 |
| Pz | 0.00 | -0.00 | 0.11 |
| ZClij | ux | uy | uz |
| Px | 1.10 | -0.00 | 0.00 |
| Py | -0.00 | -2.21 | -0.00 |
| Pz | 0.00 | -0.00 | -0.28 |
| ZIrij | ux | uy | uz |
| Px | 1.39 | -0.00 | 0.00 |
| Py | -0.00 | 0.62 | 0.00 |
| Pz | 0.00 | 0.00 | 0.17 |
| ZSij | ux | uy | uz |
| Px | -2.49 | -0.00 | -0.00 |
| Py | 0.00 | 1.58 | 0.00 |
| Pz | -0.00 | 0.00 | 0.11 |
| ZClij | ux | uy | uz |
| Px | 1.10 | 0.00 | -0.00 |
| Py | -0.00 | -2.21 | 0.00 |
| Pz | -0.00 | -0.00 | -0.28 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 45.415 |
| Static interband polarizability at (y) [Å] | 4.635 |
| Static interband polarizability at (z) [Å] | 0.459 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 4.42 |
| Phonons only (y) | 1.61 |
| Phonons only (z) | 0.02 |
| Total (phonons + electrons) (x) | 49.84 |
| Total (phonons + electrons) (y) | 6.24 |
| Total (phonons + electrons) (z) | 0.48 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ir | 0.65 |
| 1 | Ir | 0.65 |
| 2 | S | -0.25 |
| 3 | S | -0.25 |
| 4 | Cl | -0.40 |
| 5 | Cl | -0.40 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2ClIrS-1 |
| Number of atoms | 6 |
| Number of species | 3 |
| Formula | Cl2Ir2S2 |
| Reduced formula | ClIrS |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 16.468 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/ABC/ClIrS/Cl2Ir2S2-4064ccdd7b40 |
| Old uid | Cl2Ir2S2-4064ccdd7b40 |
| Inversion symmetry | Yes |
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.355 |
| gap_dir | 0.392 |
| gap_dir_nosoc | 0.227 |
| Vacuum level [eV] | 4.096 |
| Fermi level [eV] | -1.383 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.201 |
| Miscellaneous details | |
|---|---|
| gap_dir_hse | 1.201 |
| vbm_hse | -2.191 |
| cbm_hse | -0.991 |
| Static interband polarizability at (x) [Å] | 45.415 |
| Static interband polarizability at (y) [Å] | 4.635 |
| Static interband polarizability at (z) [Å] | 0.459 |
| Static polarizability (phonons) (x) [Å] | 4.424 |
| Static polarizability (phonons + electrons) (x) [Å] | 49.838 |
| Static polarizability (phonons) (y) [Å] | 1.607 |
| Static polarizability (phonons + electrons) (y) [Å] | 6.241 |
| Static polarizability (phonons) (z) [Å] | 0.017 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.476 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -33.279 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -0.500 |
