material
SiI2
ID:
mp-567711
DOI:
10.17188/1274004
- Large change in a lattice parameter during relaxation.
- Large change in volume during relaxation.
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.306 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiI3 + Si |
Band Gap2.297 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
- Cu
- Ag
- Mo
- Fe
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
X-Ray Absorption Spectra
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Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| CsB3PbF12 (mp-1004528) | 0.5988 | 0.000 | 4 |
| RbCr2BiO8 (mp-566856) | 0.5649 | 0.000 | 4 |
| KPr(SO4)2 (mp-554057) | 0.5009 | 0.000 | 4 |
| KNd(SO4)2 (mp-865975) | 0.4753 | 0.016 | 4 |
| KNd(SO4)2 (mp-558777) | 0.4824 | 0.003 | 4 |
| Mn2O7 (mp-554850) | 0.7224 | 0.305 | 2 |
| SiI2 (mp-541053) | 0.5991 | 0.024 | 2 |
| SiBr2 (mp-504902) | 0.5466 | 0.038 | 2 |
| EuSO4 (mp-616175) | 0.5521 | 0.000 | 3 |
| KGaH4 (mp-696983) | 0.5750 | 0.000 | 3 |
| KGaCl4 (mp-30219) | 0.5826 | 0.000 | 3 |
| SrSO4 (mp-5285) | 0.5842 | 0.000 | 3 |
| BaSeO4 (mp-12010) | 0.5672 | 0.000 | 3 |
| K2BiPWO8 (mp-566769) | 0.7343 | 0.001 | 5 |
| K2BiMoPO8 (mp-566924) | 0.7410 | 0.000 | 5 |
| Cr3H24C8(NO5)2 (mp-744862) | 0.6911 | 0.339 | 5 |
| PSN(Cl2O)2 (mp-557775) | 0.7247 | 0.125 | 5 |
| H12C4NClO4 (mp-24767) | 0.7141 | 0.555 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Si I |
Final Energy/Atom-3.1275 eV |
Corrected Energy-187.6484 eV
-187.6484 eV = -187.6484 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 49761
Submitted by
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)