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-2.090 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. |
Density7.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.380 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 177.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 177.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 177.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 177.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 152.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 177.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La3PO7 (mp-779590) | 0.2354 | 0.000 | 3 |
Ca4P2O9 (mp-5263) | 0.7476 | 0.000 | 3 |
Yb2SiO5 (mp-17702) | 0.7202 | 0.207 | 3 |
Nd3PO7 (mp-29094) | 0.2377 | 0.000 | 3 |
Bi10(MoO8)3 (mp-566792) | 0.7447 | 0.000 | 3 |
Ca3V2(BiO6)2 (mvc-10905) | 0.7434 | 0.067 | 4 |
Ca10P6SO24 (mp-686464) | 0.7257 | 0.000 | 4 |
BiP3Pb4O13 (mp-559583) | 0.6407 | 0.024 | 4 |
Ca5Si2SO12 (mp-6607) | 0.6468 | 0.004 | 4 |
SrMgTi(PO4)2 (mvc-2641) | 0.7394 | 0.152 | 5 |
BaNa5Ca7P6(O8F)3 (mp-693753) | 0.7256 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi P O |
Final Energy/Atom-6.3453 eV |
Corrected Energy-448.2856 eV
-448.2856 eV = -418.7895 eV (uncorrected energy) - 29.4962 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)