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-2.802 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.329 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. |
Density1.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlPO4 |
Band Gap1.111 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 MauguinAma2 [40] |
HallA 2 2a |
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 |
---|---|---|---|
MnPO4 (mp-694547) | 0.5706 | 0.085 | 3 |
PNO (mp-760506) | 0.6082 | 0.066 | 3 |
VBO4 (mp-771386) | 0.6242 | 0.068 | 3 |
AlPO4 (mp-685291) | 0.4190 | 0.279 | 3 |
Si2SbO6 (mvc-6896) | 0.5383 | 0.191 | 3 |
LiB(SO4)2 (mp-1020106) | 0.7305 | 0.000 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.6817 | 0.000 | 4 |
Rb2CdSi5O12 (mp-15125) | 0.6555 | 0.000 | 4 |
Rb2MgSi5O12 (mp-1080284) | 0.6145 | 0.017 | 4 |
Rb2MgSi5O12 (mp-1020860) | 0.7047 | 0.000 | 4 |
CrN2 (mp-1015026) | 0.6898 | 0.438 | 2 |
SiO2 (mp-556319) | 0.7271 | 0.122 | 2 |
CeSe2 (mp-1080632) | 0.7386 | 0.522 | 2 |
CrN2 (mp-1096894) | 0.7482 | 0.458 | 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-7.1586 eV |
Corrected Energy-549.1275 eV
-549.1275 eV = -515.4175 eV (uncorrected energy) - 33.7099 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)