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-2.376 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK8Zr(MoO4)6 + CdMoO4 + K2Mo3O10 + ZrO2 |
Band Gap3.338 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 |
---|---|---|---|
Th(MoO4)2 (mp-579542) | 0.6312 | 0.002 | 3 |
U(MoO4)2 (mp-704406) | 0.6124 | 0.131 | 3 |
K3GdSi2O7 (mp-680437) | 0.6758 | 0.000 | 4 |
Nd2Zr3(MoO4)9 (mp-704125) | 0.5793 | 0.000 | 4 |
K3NdSi2O7 (mp-8614) | 0.6325 | 0.000 | 4 |
K2MnV4O12 (mp-19228) | 0.6466 | 0.082 | 4 |
K3YbSi2O7 (mp-16599) | 0.6767 | 0.000 | 4 |
MgZr3Tl10(MoO4)12 (mp-743697) | 0.2024 | 0.000 | 5 |
K5HfIn(MoO4)6 (mp-743680) | 0.2119 | 0.000 | 5 |
Hf3Tl10Mo12PbO48 (mp-705900) | 0.6399 | 0.000 | 5 |
Rb5ErHf(MoO4)6 (mp-566429) | 0.3198 | 0.000 | 5 |
Rb5HfFe(MoO4)6 (mp-647350) | 0.5821 | 0.038 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: K_sv Zr_sv Cd Mo_pv O |
Final Energy/Atom-6.8247 eV |
Corrected Energy-576.4290 eV
Uncorrected energy = -505.0290 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-3.202 eV/atom x 12.0 atoms) = -38.4240 eV
Corrected energy = -576.4290 eV
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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)