Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Pentarubidium mue3-oxo-tris(aquabis(sulfato)ferrate(III)) dihydrate

Material Details

Final Magnetic Moment
90.446 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-1.718 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.235 eV

The 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.

2.75 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Fe2(SO4)3 + RbO3 + Rb2SO4
Band Gap
0.077 eV

In 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.

Space Group

Hermann Mauguin
P21/c [14]
-P 2ybc
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • 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%)


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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
Li4V3P8O29 (mp-765251) 4 0.5953
Li3V3P8O29 (mp-851070) 4 0.5768
Li3V3P8O29 (mp-762960) 4 0.5989
Li3V3P8O29 (mp-764118) 4 0.6006
Li3V3P8O29 (mp-764121) 4 0.6026
FeO2 (mvc-11999) 2 0.9049
Cr19O48 (mp-780521) 2 0.6890
Cr19O48 (mp-850874) 2 0.7159
Cr5O12 (mp-19575) 2 0.7913
V9O22 (mp-777107) 2 0.8579
Sn2Ge2O7 (mp-768877) 3 0.7165
Mn7Cr12O48 (mp-774029) 3 0.6066
Ge3Pb5O11 (mp-557340) 3 0.7203
Tl2Cr3O12 (mp-560926) 3 0.7527
Si2Sn2O7 (mp-769046) 3 0.7344
KSnPCO7 (mp-772809) 5 0.6551
SbP3C(NCl5)3 (mp-647342) 5 0.6946
K2MgP2WO10 (mp-566498) 5 0.6210
K5Li3Ti8(AsO5)8 (mp-766047) 5 0.6640
K22Nb13In11(PO5)24 (mp-695298) 5 0.5686
B (mp-632401) 1 1.7528
C (mp-1008374) 1 1.9336
S (mp-655141) 1 1.8422
Si (mp-676011) 1 1.7952
S (mp-608100) 1 1.8987
Li2MgCr3Se3(SO8)3 (mp-773983) 6 0.7744
RbInBP2HO9 (mp-766175) 6 0.7450
NaInBP2HO9 (mp-757312) 6 0.7212
Na2Ce2TiSi(CO6)2 (mp-558297) 6 0.7592
NiAs2S6N4(OF2)8 (mp-581265) 6 0.7283
NaAl6Fe3Si6B3O30F (mp-24954) 7 0.8191
Ca2Al2FeSi4BHO16 (mp-540713) 7 0.7301
K2NaCa2TiSi7HO20 (mp-720410) 7 0.8752
Na3Bi2H42C18I9(N2O3)3 (mp-738637) 7 0.9402
RuH24C7S3NCl3O4 (mp-738597) 7 0.9448
NaCa3UH16C3SO25F (mp-707264) 8 1.4145
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 0.9432
FeP2H24C8S4NClO4 (mp-744839) 8 1.4702
CoP2H24C8S4NClO4 (mp-746679) 8 1.4203
GaCoPH18C9NCl2O3 (mp-605176) 8 1.5690
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Fe: 5.3 eV
VASP PAW: Rb_sv Fe_pv S O
Final Energy/Atom
-5.5769 eV
Corrected Energy
-1114.5294 eV
-1114.5294 eV = -981.5355 eV (uncorrected energy) - 100.1978 eV (MP Anion Correction) - 32.7960 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

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  • 14225

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)