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-2.643 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density2.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlHO2 + AlH12(ClO2)3 + H2O + SiO2 |
Band Gap4.270 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn4P4O13 (mp-697863) | 0.6823 | 0.039 | 3 |
NaMo2P2O9 (mp-1013843) | 0.6526 | 0.069 | 4 |
V2Cu3H6O11 (mp-745101) | 0.6697 | 0.024 | 4 |
SrV2P2O9 (mp-25797) | 0.6427 | 0.040 | 4 |
CaTi2P2O9 (mvc-9709) | 0.6648 | 0.083 | 4 |
CaV2P2O9 (mvc-13220) | 0.6850 | 0.010 | 4 |
TiZnNiP2O9 (mvc-8166) | 0.5913 | 0.095 | 5 |
InP2H9(NO4)2 (mp-773646) | 0.5952 | 0.007 | 5 |
CaVNiP2O9 (mp-25785) | 0.6091 | 0.161 | 5 |
CaTiNiP2O9 (mvc-8257) | 0.5767 | 0.028 | 5 |
MgTiNiP2O9 (mvc-8165) | 0.5845 | 0.060 | 5 |
NaAlBP2H3O10 (mp-24646) | 0.7415 | 0.004 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Si H Cl O |
Final Energy/Atom-6.5990 eV |
Corrected Energy-521.0286 eV
Uncorrected energy = -494.9226 eV
Composition-based energy adjustment (-0.687 eV/atom x 38.0 atoms) = -26.1060 eV
Corrected energy = -521.0286 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)