| JARVIS-ID:JVASP-29988 | Functional:optB88-vdW | Primitive cell | Primitive cell | Conventional cell | Conventional cell |
| Chemical formula:CdI2 | Formation energy/atom (eV):-0.581 | a 4.287 Å | α:90.0 ° | a 4.287 Å | α:90.0 ° |
| Space-group :P3m1, 156 | Relaxed energy/atom (eV):0.5465 | b 4.287 Å | β:90.0 ° | b 4.287 Å | β:90.0 ° |
| Calculation type:Bulk | SCF bandgap (eV):2.199 | c 75.64 Å | γ:120.0 ° | c 75.64 Å | γ:120.0 ° |
| Crystal system:trigonal | Point group:3m | Density (gcm-3):5.56 | Volume (Å3):1204.08 | nAtoms_prim:33 | nAtoms_conv:33 |
The following shows the X-ray diffraction (XRD)[Source-code] pattern and the Radial distribution function (RDF) plots [Source-code]. XRD peaks should be comparable to experiments for bulk structures. Relative intensities may differ. For mono- and multi-layer structures , we take the z-dimension during DFT calculation for XRD calculations, which may differ from the experimental set-up.
The following plot shows the plane averaged electrostatic potential (ionic+Hartree) along x, y and z-directions. The red line shows the Fermi-energy while the green line shows the maximum value of the electrostatic potential. For slab structures (with vacuum along z-direction), the difference in these two values can be used to calculate work-function of the material.
Incident photon energy dependence of optical is shown below [Source-code]. Only interband optical transitions are taken into account.Please note the underestimatation of band-gap problem with DFT will reflect in the spectra as well. For very accurate optical properties GW/BSE calculation would be needed, which is yet to be done because of their very high computational cost. Optical properties for mono-/multi-layer materials were rescaled with the actual thickness to simulation z-box ratio. Absorption coeffiecient is in cm-1 unit. Also, ionic contributions were neglected.
Dense k-mesh based bandgap is : 2.1995 eV
Static real-parts of dielectric function in x,y,z: 5.98,5.98,5.87
The orbital magnetic moment was obtained after SCF run. This is not a DFT+U calculation, hence the data could be used to predict zero or non-zero magnetic moment nature of the material only.
Total magnetic moment: -0.0 μB
Magnetic moment per atom: -0.0 μB
| Elements | s | p | d | tot |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| Cd | -0.0 | -0.0 | 0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
| I | 0.0 | 0.0 | -0.0 | 0.0 |
Links to other databases or papers are provided below
ICSD-ID: 43443
AFLOW link