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 OrderingNon-magnetic |
Formation Energy / Atom-2.873 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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. |
Density3.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4P2O7 + AlPO4 + Al2O3 |
Band Gap5.229 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 MauguinIa3d [230] |
Hall-I 4bd 2c 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 194.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 194.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 137.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 137.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 137.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 194.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 137.1 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 194.0 |
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 |
---|---|---|---|
Y2Si3(SnO4)3 (mvc-4189) | 0.2589 | 0.131 | 4 |
Al2Si3(SnO4)3 (mvc-4097) | 0.1782 | 0.174 | 4 |
Al2Cd3(SiO4)3 (mp-14047) | 0.2605 | 0.006 | 4 |
Sr3Al2(SiO4)3 (mp-14048) | 0.2066 | 0.092 | 4 |
Li3Ti2(PO4)3 (mp-757914) | 0.2380 | 0.104 | 4 |
Gd3Al5O12 (mp-14133) | 0.4318 | 0.000 | 3 |
La3Al5O12 (mp-780432) | 0.3393 | 0.034 | 3 |
Yb3Al5O12 (mp-3800) | 0.4371 | 0.033 | 3 |
Eu3Al5O12 (mp-21757) | 0.3931 | 0.002 | 3 |
Sm3Al5O12 (mp-780370) | 0.4176 | 0.000 | 3 |
Na2CaTi2(GeO4)3 (mp-695511) | 0.3691 | 0.000 | 5 |
NaMn2V3(PbO6)2 (mp-706292) | 0.3162 | 0.000 | 5 |
Li6MnV3(PO4)6 (mp-775157) | 0.3501 | 0.072 | 5 |
Li3MnV(PO4)3 (mp-778558) | 0.3363 | 0.088 | 5 |
Li3MnV(PO4)3 (mp-779826) | 0.3796 | 0.089 | 5 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4784 | 0.050 | 6 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4689 | 0.101 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4714 | 0.022 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Al P O |
Final Energy/Atom-6.7955 eV |
Corrected Energy-577.3533 eV
-577.3533 eV = -543.6434 eV (uncorrected energy) - 33.7099 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)