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-0.158 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. |
Density6.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.303 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
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] |
---|---|---|---|
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 139.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 139.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.9 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 139.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 139.9 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 139.9 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 139.9 |
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 |
---|---|---|---|
NaHo2F7 (mp-676779) | 0.6477 | 0.158 | 3 |
Tl5(Cu7Se5)2 (mp-28656) | 0.6591 | 0.019 | 3 |
KBi2F7 (mp-675634) | 0.6536 | 0.069 | 3 |
Cs5(KPb6)3 (mp-581775) | 0.6039 | 0.006 | 3 |
Tb2Mg3Ni2 (mp-570272) | 0.6110 | 0.000 | 3 |
K4Pb9 (mp-680443) | 0.2023 | 0.007 | 2 |
Mg4Si3 (mp-1074388) | 0.5661 | 0.266 | 2 |
Mg7Si4 (mp-1074788) | 0.5691 | 0.169 | 2 |
Mg3Si4 (mp-1075012) | 0.5640 | 0.226 | 2 |
Mg5Si6 (mp-1075464) | 0.5698 | 0.236 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Pb_d |
Final Energy/Atom-3.0297 eV |
Corrected Energy-157.5456 eV
-157.5456 eV = -157.5456 eV (uncorrected energy)
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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)