Final Magnetic Moment0.001 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-1.671 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.306 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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
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%)
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 |
---|---|---|---|
Si(Bi3O5)4 (mp-23492) | 0.3410 | 0.007 | 3 |
Si(Bi3O5)5 (mp-686175) | 0.1420 | 0.034 | 3 |
Bi15PO25 (mp-685353) | 0.1619 | 0.009 | 3 |
Co(Bi5O8)5 (mp-706332) | 0.3377 | 0.032 | 3 |
Bi12AsO20 (mp-757916) | 0.3304 | 0.013 | 3 |
CaZn2(PO4)2 (mp-18308) | 0.7054 | 0.000 | 4 |
KCuPO4 (mp-649472) | 0.6319 | 0.004 | 4 |
Sb4H2SO10 (mp-698480) | 0.7225 | 0.000 | 4 |
MnZnBiO5 (mvc-7842) | 0.6939 | 0.184 | 4 |
LiSnPO4 (mp-757106) | 0.6774 | 0.069 | 4 |
Bi19O30 (mp-773884) | 0.4521 | 0.050 | 2 |
Bi13O20 (mp-32597) | 0.7414 | 0.033 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi As O |
Final Energy/Atom-5.7968 eV |
Corrected Energy-1020.9012 eV
-1020.9012 eV = -950.6722 eV (uncorrected energy) - 70.2290 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)