Final Magnetic Moment1.060 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.282 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.562 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. |
Density2.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb4H4C3O10 + CeO2 + H2O + O2 |
Band Gap0.067 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 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 233.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 107.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 126.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 214.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 253.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 214.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 253.1 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 233.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 233.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 126.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 253.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 253.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 214.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 214.9 |
Si (mp-149) | <1 1 0> | <0 0 1> | 214.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 126.5 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 214.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 214.9 |
MgF2 (mp-1249) | <1 0 0> | <1 -1 0> | 175.6 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 214.9 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaB2H10O9 (mp-720267) | 0.6316 | 0.391 | 4 |
CaH8(NO5)2 (mp-559136) | 0.6862 | 0.018 | 4 |
BaB2(HO)8 (mp-720736) | 0.7299 | 0.626 | 4 |
H18Se3(NO3)4 (mp-708038) | 0.7368 | 0.461 | 4 |
K3VH2(CO5)2 (mp-565833) | 0.7092 | 0.172 | 5 |
K3ErH9(C3O7)2 (mp-709058) | 0.7377 | 0.189 | 5 |
K3UH6C5SNO13 (mp-605461) | 0.6741 | 0.079 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ce H C O |
Final Energy/Atom-5.2983 eV |
Corrected Energy-415.4350 eV
Uncorrected energy = -392.0770 eV
Composition-based energy adjustment (-0.687 eV/atom x 34.0 atoms) = -23.3580 eV
Corrected energy = -415.4350 eV
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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)