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-2.867 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density3.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZr(PO3)4 |
Band Gap4.108 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 240.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 240.9 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 120.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 240.9 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 120.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 240.9 |
Fe2O3 (mp-24972) | <1 1 0> | <0 1 0> | 120.4 |
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 |
---|---|---|---|
Zr(PO3)4 (mp-557909) | 0.2880 | 0.000 | 3 |
TmP5O14 (mp-15382) | 0.2908 | 0.000 | 3 |
ErP5O14 (mp-4871) | 0.2908 | 0.000 | 3 |
Sb(PO3)4 (mp-26150) | 0.2805 | 0.056 | 3 |
Ce(PO3)4 (mp-1019593) | 0.1706 | 0.000 | 3 |
KEr(PO3)4 (mp-18572) | 0.3612 | 0.015 | 4 |
KY(PO3)4 (mp-18661) | 0.3611 | 0.012 | 4 |
KGd(PO3)4 (mp-554526) | 0.3628 | 0.002 | 4 |
KTb(PO3)4 (mp-16773) | 0.3650 | 0.003 | 4 |
CsTb(PO3)4 (mp-17128) | 0.3599 | 0.000 | 4 |
GdP4H4NO12 (mp-560412) | 0.5822 | 0.005 | 5 |
KSmP3HO10 (mp-542266) | 0.7294 | 0.000 | 5 |
RbPrP3HO10 (mp-601292) | 0.4658 | 0.035 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.6244 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv P O |
Final Energy/Atom-7.6260 eV |
Corrected Energy-1104.5505 eV
-1104.5505 eV = -1037.1307 eV (uncorrected energy) - 67.4198 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)