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-3.119 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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 Gap5.353 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 MauguinAem2 [39] |
HallA 2 2c |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 1 0> | <0 1 1> | 161.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 255.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 137.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 137.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 153.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 255.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 255.1 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 175.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 85.0 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 161.5 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 137.3 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 161.5 |
C (mp-48) | <0 0 1> | <0 1 0> | 137.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 153.0 |
C (mp-48) | <1 1 1> | <0 1 0> | 137.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 137.3 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 161.5 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 255.1 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 161.5 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 137.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 255.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 153.0 |
C (mp-66) | <1 1 0> | <0 1 1> | 161.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 170.1 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 255.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 170.1 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 153.0 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 153.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 137.3 |
ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 161.5 |
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 |
---|---|---|---|
AlPO4 (mp-5724) | 0.2609 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.2066 | 0.011 | 3 |
AlPO4 (mp-37990) | 0.1443 | 0.014 | 3 |
AlPO4 (mp-557842) | 0.1072 | 0.011 | 3 |
AlPO4 (mp-558056) | 0.3020 | 0.011 | 3 |
RbAlSiO4 (mp-6434) | 0.7191 | 0.000 | 4 |
CsMgPO4 (mp-18329) | 0.7048 | 0.000 | 4 |
CsAlSiO4 (mp-561457) | 0.6133 | 0.000 | 4 |
CsFeSiO4 (mp-644325) | 0.6217 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.5198 | 0.000 | 4 |
CrN2 (mp-1014565) | 0.3356 | 0.345 | 2 |
SiO2 (mp-555891) | 0.3311 | 0.008 | 2 |
CrN2 (mp-1096919) | 0.3281 | 0.348 | 2 |
CrN2 (mp-1096951) | 0.2956 | 0.342 | 2 |
CrN2 (mp-1096957) | 0.2647 | 0.345 | 2 |
C (mp-1095534) | 0.7286 | 1.121 | 1 |
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-7.4760 eV |
Corrected Energy-285.6255 eV
Uncorrected energy = -269.1375 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -285.6255 eV
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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)