Final Magnetic Moment0.024 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-2.837 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl(PO3)3 |
Band Gap5.512 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 MauguinP3c1 [165] |
Hall-P 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 103.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 148.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 179.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 106.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 106.5 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 179.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 148.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 103.4 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 179.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 106.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 103.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 206.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 106.5 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 106.5 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 103.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 106.5 |
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 |
---|---|---|---|
Fe(PO3)3 (mp-557544) | 0.2834 | 0.188 | 3 |
Cr(PO3)3 (mp-541532) | 0.2749 | 0.071 | 3 |
Ga(PO3)3 (mp-15560) | 0.2707 | 0.000 | 3 |
Co(PO3)3 (mp-585292) | 0.2573 | 0.000 | 3 |
Fe(PO3)3 (mp-700136) | 0.2843 | 0.188 | 3 |
Mn3Sb(PO4)6 (mp-775275) | 0.4386 | 0.118 | 4 |
CoSb3(PO4)6 (mp-775217) | 0.4341 | 0.005 | 4 |
Mn3Co(PO4)6 (mp-761639) | 0.4380 | 0.115 | 4 |
Mn3Sn(PO4)6 (mp-778517) | 0.4353 | 0.063 | 4 |
MnPO4F (mp-25550) | 0.4315 | 0.032 | 4 |
Cr5O12 (mp-773920) | 0.6129 | 0.000 | 2 |
Nb2O5 (mp-776896) | 0.4359 | 0.059 | 2 |
As2O5 (mp-555434) | 0.7319 | 0.004 | 2 |
V5O12 (mp-778252) | 0.5763 | 0.024 | 2 |
As2O5 (mp-1788) | 0.7292 | 0.000 | 2 |
VCrP2(O4F)2 (mp-765139) | 0.4091 | 0.041 | 5 |
MgCr3Se2(SO6)4 (mp-769544) | 0.4928 | 0.373 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.3693 | 0.002 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.4660 | 0.455 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.4051 | 0.038 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al P O |
Final Energy/Atom-7.3141 eV |
Corrected Energy-608.4264 eV
-608.4264 eV = -570.5027 eV (uncorrected energy) - 37.9237 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)