material
Rb2MgSi5O12
ID:
mp-1080284
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-3.126 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density2.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2MgSi5O12 |
Band Gap4.184 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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 |
|---|---|---|---|
| MnPO4 (mp-694547) | 0.5213 | 0.084 | 3 |
| MnPO4 (mp-705467) | 0.5327 | 0.100 | 3 |
| CoPO4 (mp-704240) | 0.5173 | 0.018 | 3 |
| AlPO4 (mp-1019511) | 0.4872 | 0.025 | 3 |
| MnPO4 (mp-704492) | 0.5281 | 0.100 | 3 |
| K2Zn(Si2O5)2 (mp-555568) | 0.4593 | 0.000 | 4 |
| CsLi(PO3)2 (mp-560667) | 0.4810 | 0.000 | 4 |
| Cs2MgSi5O12 (mp-1019610) | 0.4051 | 0.000 | 4 |
| Rb2CdSi5O12 (mp-15125) | 0.4291 | 0.000 | 4 |
| Rb2MgSi5O12 (mp-1020860) | 0.3945 | 0.000 | 4 |
| SiO2 (mp-556319) | 0.4963 | 0.122 | 2 |
| CeSe2 (mp-1080329) | 0.5222 | 0.532 | 2 |
| CeSe2 (mp-1080636) | 0.5716 | 0.529 | 2 |
| CrN2 (mp-1096888) | 0.5911 | 0.438 | 2 |
| CrN2 (mp-1096894) | 0.5282 | 0.461 | 2 |
| KBaAl3Si5O16 (mp-677121) | 0.4736 | 0.010 | 5 |
| Cs2NaAl(PO4)2 (mp-581862) | 0.6600 | 0.000 | 5 |
| CsZnB(PO4)2 (mp-560244) | 0.5981 | 0.000 | 5 |
| KBa7Al15Si17O64 (mp-706815) | 0.6364 | 0.023 | 5 |
| K2LiB(PO4)2 (mp-1019782) | 0.6716 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Mg_pv Si O |
Final Energy/Atom-7.2041 eV |
Corrected Energy-1220.0698 eV
-1220.0698 eV = -1152.6499 eV (uncorrected energy) - 67.4198 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 260436
Submitted by
User remarks:
- Dirubidium tecto-magnesiopentasilicate
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)