Final Magnetic Moment0.001 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-2.984 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlHO2 + NaAlSi3O8 + Mg2Al2SiH4O9 + SiO2 + H2O |
Band Gap4.720 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 [1] |
HallP 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%)
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 |
---|---|---|---|
Cr3P4O15 (mp-763487) | 0.4093 | 0.087 | 3 |
SnP2O7 (mvc-5322) | 0.4772 | 0.111 | 3 |
CrP2O7 (mp-31692) | 0.4963 | 0.133 | 3 |
MnP2O7 (mp-540069) | 0.4800 | 0.124 | 3 |
Fe3(PO4)4 (mp-31829) | 0.4856 | 0.124 | 3 |
Li4V3P8O29 (mp-762967) | 0.4665 | 0.052 | 4 |
Li3V3P8O29 (mp-764178) | 0.4193 | 0.046 | 4 |
Li3Bi3P8O29 (mp-779602) | 0.4822 | 0.091 | 4 |
Li3V3P8O29 (mp-863866) | 0.4718 | 0.043 | 4 |
Li3V3P8O29 (mp-762962) | 0.4786 | 0.054 | 4 |
Cr19O48 (mp-850874) | 0.5440 | 0.097 | 2 |
V5O12 (mp-776915) | 0.6957 | 0.032 | 2 |
Cr19O48 (mp-780521) | 0.6124 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.6336 | 0.025 | 2 |
RbLiV(PO4)2 (mp-764302) | 0.5732 | 0.058 | 5 |
LiBS4(ClO3)4 (mp-555090) | 0.4751 | 0.005 | 5 |
LiVSO4F3 (mp-769603) | 0.5507 | 0.048 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5206 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.4760 | 0.026 | 5 |
InBP2H5NO9 (mp-752709) | 0.5674 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.5078 | 0.005 | 6 |
VBP2H5NO9 (mp-25798) | 0.5165 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.5701 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.4774 | 0.000 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.5450 | 0.050 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7420 | 0.002 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Mg_pv Al Si H O |
Final Energy/Atom-7.1889 eV |
Corrected Energy-311.5990 eV
-311.5990 eV = -294.7441 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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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)