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 OrderingUnknown |
Formation Energy / Atom-2.840 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl(PO3)3 |
Band Gap5.700 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 196.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 177.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 294.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 196.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 177.7 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 98.2 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 196.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 177.7 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 196.3 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 294.5 |
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 |
---|---|---|---|
Sb3P6WO24 (mp-775210) | 0.3796 | 0.033 | 4 |
MgCr3(SO4)6 (mvc-16581) | 0.3892 | 0.013 | 4 |
MgCr3(SO4)6 (mp-769559) | 0.3884 | 0.013 | 4 |
CoSb3(PO4)6 (mp-775217) | 0.4094 | 0.022 | 4 |
Mn3Sn(PO4)6 (mp-778517) | 0.3856 | 0.064 | 4 |
Cr5O12 (mp-773920) | 0.5709 | 0.000 | 2 |
Cr3O8 (mp-715561) | 0.6801 | 0.046 | 2 |
V5O12 (mp-778252) | 0.4875 | 0.012 | 2 |
V5O12 (mp-776915) | 0.4695 | 0.044 | 2 |
Nb2O5 (mp-776896) | 0.4445 | 0.062 | 2 |
Cr(PO3)3 (mp-541532) | 0.1055 | 0.016 | 3 |
Fe(PO3)3 (mp-557544) | 0.1221 | 0.000 | 3 |
Ga(PO3)3 (mp-15560) | 0.1203 | 0.000 | 3 |
V(PO3)3 (mp-25154) | 0.2066 | 0.000 | 3 |
Mo(PO3)3 (mp-542766) | 0.1853 | 0.000 | 3 |
MgCr3Se3(SO8)3 (mp-773999) | 0.3371 | 0.000 | 5 |
MgCr3Se2(SO6)4 (mp-769544) | 0.3645 | 0.005 | 5 |
VCrP2(O4F)2 (mp-765139) | 0.4316 | 0.042 | 5 |
MnVP2(O4F)2 (mp-777435) | 0.4068 | 0.008 | 5 |
VFeP2(O4F)2 (mp-778349) | 0.4012 | 0.032 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6461 | 0.009 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Al P O |
Final Energy/Atom-7.3066 eV |
Corrected Energy-607.8377 eV
-607.8377 eV = -569.9140 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)