material
Rb4U5O17
ID:
mp-558239
DOI:
10.17188/1270237
Final Magnetic Moment0.030 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-3.357 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density6.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2U2O7 + UO3 |
Band Gap1.517 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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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Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.9 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 103.5 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 206.9 |
| Te2W (mp-22693) | <0 0 1> | <0 1 0> | 133.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 103.5 |
| YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 133.9 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 103.5 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 206.9 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 103.5 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 206.9 |
| Cu (mp-30) | <1 0 0> | <0 0 1> | 103.5 |
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 |
|---|---|---|---|
| K2U2O7 (mp-675710) | 0.5950 | 0.005 | 3 |
| Rb2U2O7 (mp-674373) | 0.6226 | 0.008 | 3 |
| Rb8U9O31 (mp-683981) | 0.3263 | 0.010 | 3 |
| K2U7O22 (mp-540610) | 0.5423 | 0.038 | 3 |
| Cs4U5O17 (mp-4393) | 0.1727 | 0.000 | 3 |
| Rb2U3(TeO7)2 (mp-542501) | 0.6050 | 0.000 | 4 |
| Cs2U3(TeO7)2 (mp-562366) | 0.5865 | 0.000 | 4 |
| Bi2Te2WO10 (mp-566831) | 0.7101 | 0.000 | 4 |
| K4U5Te2O21 (mp-556212) | 0.7053 | 0.000 | 4 |
| K2U3(TeO7)2 (mp-11887) | 0.5177 | 0.000 | 4 |
| UO3 (mp-616580) | 0.7418 | 0.134 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv U O |
Final Energy/Atom-8.4554 eV |
Corrected Energy-926.0792 eV
Uncorrected energy = -879.3632 eV
Composition-based energy adjustment (-0.687 eV/atom x 68.0 atoms) = -46.7160 eV
Corrected energy = -926.0792 eV
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 163198
Submitted by
User remarks:
- Tetrarubidium phyllo-heptaoxopentakis(dioxouranate)
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)