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-3.121 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density1.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlPO4 |
Band Gap5.548 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 MauguinPnn2 [34] |
HallP 2 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.1629 | 0.003 | 3 |
AlPO4 (mp-554273) | 0.1403 | 0.013 | 3 |
AlPO4 (mp-558056) | 0.1253 | 0.011 | 3 |
AlPO4 (mp-667363) | 0.1413 | 0.014 | 3 |
AlPO4 (mp-1019510) | 0.1233 | 0.010 | 3 |
RbAlSiO4 (mp-6434) | 0.6473 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.6218 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.6044 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.6187 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.5671 | 0.000 | 4 |
SiO2 (mp-556654) | 0.2977 | 0.008 | 2 |
CrN2 (mp-1096918) | 0.3108 | 0.366 | 2 |
CrN2 (mp-1096910) | 0.3063 | 0.389 | 2 |
CrN2 (mp-1096965) | 0.2607 | 0.383 | 2 |
Explore more synthesis descriptions for materials of composition AlPO4.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al P O |
Final Energy/Atom-7.4780 eV |
Corrected Energy-1144.2462 eV
-1144.2462 eV = -1076.8264 eV (uncorrected energy) - 67.4198 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)