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-3.117 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density1.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlPO4 |
Band Gap5.456 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%)
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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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.09865 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.09865 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.09865 |
Piezoelectric Modulus ‖eij‖max0.09865 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.78 | 0.00 | 0.00 |
0.00 | 1.78 | 0.00 |
0.00 | 0.00 | 1.78 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.92 | 0.00 | 0.00 |
0.00 | 2.92 | 0.00 |
0.00 | 0.00 | 2.92 |
Polycrystalline dielectric constant
εpoly∞
1.78
|
Polycrystalline dielectric constant
εpoly
2.92
|
Refractive Index n1.34 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlPO4 (mp-5724) | 0.2037 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.1437 | 0.011 | 3 |
AlPO4 (mp-557842) | 0.0989 | 0.011 | 3 |
AlPO4 (mp-558056) | 0.2721 | 0.011 | 3 |
AlPO4 (mp-675254) | 0.1443 | 0.012 | 3 |
RbAlSiO4 (mp-6434) | 0.7194 | 0.000 | 4 |
CsMgPO4 (mp-18329) | 0.7442 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.6282 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.6458 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.5387 | 0.000 | 4 |
CrN2 (mp-1016058) | 0.3393 | 0.353 | 2 |
SiO2 (mp-542814) | 0.3409 | 0.004 | 2 |
SiO2 (mp-556961) | 0.3378 | 0.005 | 2 |
SiO2 (mp-7648) | 0.3328 | 0.007 | 2 |
CrN2 (mp-1096957) | 0.2840 | 0.345 | 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-7.4737 eV |
Corrected Energy-238.2574 eV
-238.2574 eV = -224.2116 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)
|
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)