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-2.415 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density5.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaP3(PbO3)4 + Na3Bi(PO4)2 + BiPO4 |
Band Gap3.412 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 249.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 141.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 249.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 141.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 141.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 141.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 141.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 249.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 141.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 249.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 249.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 83.2 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 166.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 166.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 166.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 166.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 166.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 166.5 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 141.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 166.5 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 249.7 |
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 |
---|---|---|---|
K5As3O10 (mp-27674) | 0.7420 | 0.000 | 3 |
P6(Pb2O5)5 (mp-677454) | 0.6341 | 0.006 | 3 |
La10(Si2O9)3 (mp-531302) | 0.5105 | 0.024 | 3 |
P2Pb3O8 (mp-758234) | 0.7337 | 0.009 | 3 |
Si6Bi9O26 (mp-766877) | 0.7199 | 0.067 | 3 |
Na3ThP3O11 (mp-558272) | 0.6423 | 0.001 | 4 |
Ca5P3HO13 (mp-721624) | 0.7195 | 0.000 | 4 |
V3HPb5O13 (mp-744832) | 0.5453 | 0.000 | 4 |
LiSn4(PO4)3 (mp-673101) | 0.6878 | 0.039 | 4 |
Ca5P3HO13 (mp-41472) | 0.5520 | 0.000 | 4 |
Na7Bi3P12(Pb5O24)2 (mp-686311) | 0.5482 | 0.008 | 5 |
Ca19Si6S6(ClO24)2 (mp-695095) | 0.5575 | 0.045 | 5 |
Na13Ca7S12(ClO16)3 (mp-721012) | 0.6318 | 0.015 | 5 |
SrCaP2WO8 (mvc-3024) | 0.6632 | 0.266 | 5 |
Ca10P6ClO24F (mp-686571) | 0.6108 | 0.006 | 5 |
Na13Ca7S12Cl2O48F (mp-695559) | 0.6155 | 0.022 | 6 |
Na13Ca7S12Cl2O48F (mp-693393) | 0.4581 | 0.023 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Bi P Pb_d O |
Final Energy/Atom-6.4991 eV |
Corrected Energy-553.6342 eV
-553.6342 eV = -519.9243 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)