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-3.106 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density1.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlPO4 |
Band Gap5.557 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 [2] |
Hall-P 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 215.8 |
C (mp-48) | <1 1 0> | <0 0 1> | 303.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 303.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 228.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 152.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 228.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 152.0 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 228.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 230.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 230.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 228.0 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 255.9 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 228.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 303.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 215.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 228.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 228.0 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 152.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 228.0 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 107.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 228.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 228.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 303.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 215.8 |
GaTe (mp-542812) | <0 1 0> | <1 1 -1> | 184.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 152.0 |
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 |
---|---|---|---|
FePO4 (mp-704199) | 0.3121 | 0.011 | 3 |
AlPO4 (mp-557757) | 0.2786 | 0.016 | 3 |
AlPO4 (mp-683883) | 0.2979 | 0.018 | 3 |
Cr(SiO3)2 (mvc-7086) | 0.3134 | 0.138 | 3 |
Si2NiO6 (mvc-7342) | 0.3110 | 0.266 | 3 |
CsBeAsO4 (mp-9113) | 0.4208 | 0.000 | 4 |
KSi2BO6 (mp-1019889) | 0.4863 | 0.000 | 4 |
K2Al2Si3O10 (mp-1019744) | 0.4833 | 0.018 | 4 |
Cs2MgSi5O12 (mp-1019610) | 0.4191 | 0.000 | 4 |
Rb2MgSi5O12 (mp-1020860) | 0.4362 | 0.000 | 4 |
SiO2 (mp-600006) | 0.3185 | 0.032 | 2 |
SiO2 (mp-600076) | 0.3004 | 0.028 | 2 |
SiO2 (mp-560203) | 0.3573 | 0.044 | 2 |
CeSe2 (mp-1080262) | 0.3452 | 0.511 | 2 |
CrN2 (mp-1096894) | 0.3472 | 0.458 | 2 |
KBaAl3Si5O16 (mp-677121) | 0.6265 | 0.010 | 5 |
RbZnB(PO4)2 (mp-557658) | 0.6793 | 0.000 | 5 |
CsZnB(PO4)2 (mp-560244) | 0.5914 | 0.000 | 5 |
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-7.4629 eV |
Corrected Energy-380.6923 eV
-380.6923 eV = -358.2190 eV (uncorrected energy) - 22.4733 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)