Tags: Hexarubidium tetrachloride oxide

Material Details

Final Magnetic Moment
0.000 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
-1.955 eV

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

Energy Above Hull / Atom
0.000 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.

2.88 g/cm3

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

Decomposes To
Band Gap
1.666 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
R3c [167]
-R 3 2"c
Point Group
Crystal System

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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


Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
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FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.


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 similarity distance measure: Documentation.
material # of elements distance
KRb3CdCl6 (mp-570158) 4 0.1940
Sr3CaIrO6 (mp-559635) 4 0.3207
YbSr3RhO6 (mp-18134) 4 0.3176
EuSr3RhO6 (mp-505615) 4 0.2795
Sr3SmRhO6 (mp-17829) 4 0.3551
IrF6 (mp-560553) 2 0.9775
UF6 (mp-2275) 2 0.9046
Tb4F15 (mp-684890) 2 0.9789
NiAs (mp-590) 2 0.9716
Ti3O (mp-554032) 2 0.9553
K4CdCl6 (mp-23392) 3 0.1165
Rb6Br4O (mp-30005) 3 0.1354
Cs4PbBr6 (mp-23436) 3 0.1141
Rb4CdCl6 (mp-22930) 3 0.0751
K4MnBr6 (mp-29637) 3 0.0668
CaLaCrFeO6 (mvc-8975) 5 1.1979
CaLaCrNiO6 (mvc-9984) 5 1.1758
SrLaNiRuO6 (mp-694873) 5 1.1959
La3MnW(SO2)3 (mp-866746) 5 1.1919
BaLaCuRuO6 (mp-41057) 5 1.1596
Bi (mp-567379) 1 1.4168
Ga (mp-569007) 1 1.4490
Na (mp-999501) 1 1.4568
H2 (mp-570752) 1 1.3391
Te (mp-570459) 1 1.3658
NaNdTiNbO6F (mp-43134) 6 1.6094
NaGdTiNbO6F (mp-42981) 6 1.6464
NaPrTiNbO6F (mp-42897) 6 1.6060
NaCeTiNbO6F (mp-43055) 6 1.5979
EuNaTiNbO6F (mp-43048) 6 1.6260
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.9375
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.8284
CdAs2C4SN4(OF6)2 (mp-651073) 7 2.0351
ReAsC5SNO5F7 (mp-565400) 7 2.0418
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.9970
NaCa3UH16C3SO25F (mp-707264) 8 3.0050
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.6950
FeP2H24C8S4NClO4 (mp-744839) 8 2.7799
CoP2H24C8S4NClO4 (mp-746679) 8 2.7387
GaCoPH18C9NCl2O3 (mp-605176) 8 2.5999
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
VASP PAW: O Cl Rb_sv
Final Energy/Atom
-3.3221 eV
Corrected Energy
-74.4917 eV
-74.4917 eV = -73.0871 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 405193

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)