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-2.496 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.005 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 0 1> | 140.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 157.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 140.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 157.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 140.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 140.0 |
Au (mp-81) | <1 0 0> | <0 0 1> | 140.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 140.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 157.6 |
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 |
---|---|---|---|
Ba2FeO4 (mp-561699) | 0.7233 | 0.000 | 3 |
Dy4(SiS4)3 (mp-10771) | 0.6379 | 0.002 | 3 |
Ba2VO4 (mp-19096) | 0.6279 | 0.000 | 3 |
Sr3(AsO4)2 (mp-771256) | 0.6634 | 0.002 | 3 |
Tb4(SiS4)3 (mp-16402) | 0.6237 | 0.000 | 3 |
KSiBiS4 (mp-866651) | 0.6258 | 0.000 | 4 |
Na2Zr(MoO4)3 (mp-541642) | 0.3609 | 0.029 | 4 |
Pr3GePO9 (mp-14328) | 0.5551 | 0.000 | 4 |
KCeSiS4 (mp-22809) | 0.6265 | 0.000 | 4 |
KLaSiS4 (mp-861938) | 0.6225 | 0.000 | 4 |
LiEr2S2O8F3 (mp-555002) | 0.6219 | 0.013 | 5 |
Na2YbMoPO8 (mp-579927) | 0.6941 | 0.056 | 5 |
K2HoPWO8 (mp-565678) | 0.6902 | 0.000 | 5 |
K2YbMoPO8 (mp-565817) | 0.7147 | 0.003 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: K_sv Th Mo_pv O |
Final Energy/Atom-6.8573 eV |
Corrected Energy-393.5861 eV
-393.5861 eV = -342.8648 eV (uncorrected energy) - 28.2480 eV (MP Advanced Correction) - 22.4733 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)