material
RbAg4I5
ID:
mp-676391
DOI:
10.17188/1283037
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 OrderingNM |
Formation Energy / Atom-0.440 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density4.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2AgI3 + AgI |
Band Gap1.241 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- 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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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 147.5 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 144.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 147.5 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 147.5 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 147.5 |
| Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 147.5 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 147.5 |
| Au (mp-81) | <1 1 0> | <1 0 0> | 147.5 |
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 |
|---|---|---|---|
| BiTeO4 (mp-675724) | 0.6993 | 0.617 | 3 |
| RbAg4I5 (mp-676813) | 0.7268 | 0.044 | 3 |
| RbAg4I5 (mp-676687) | 0.6925 | 0.064 | 3 |
| KSb5S8 (mp-15559) | 0.7302 | 0.000 | 3 |
| Rb4Cu5Cl9 (mp-29449) | 0.7224 | 0.000 | 3 |
| Sn16P15 (mp-673683) | 0.7076 | 0.309 | 2 |
| Sr10Mn5Zn9(AsO)10 (mp-698622) | 0.6892 | 0.234 | 5 |
| Ca3Yb2Zr3Ti8O28 (mp-676491) | 0.7445 | 0.360 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ag I |
Final Energy/Atom-2.4331 eV |
Corrected Energy-97.3225 eV
-97.3225 eV = -97.3225 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
User remarks:
- Ordering of Disordered Crystal
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)