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-3.103 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKYP2O7 + KTiPO5 |
Band Gap2.558 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 213.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 213.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 106.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 213.3 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 106.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 213.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 213.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 106.6 |
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 |
---|---|---|---|
Yb2(SeO4)3 (mp-649509) | 0.6762 | 0.000 | 3 |
Fe2(SO4)3 (mp-554954) | 0.6798 | 0.317 | 3 |
V2(SO4)3 (mp-770389) | 0.6751 | 0.108 | 3 |
Ti5(PO5)4 (mp-559530) | 0.6308 | 0.000 | 3 |
Nb5P7O30 (mp-654301) | 0.6371 | 0.000 | 3 |
K2Mn2Be3F12 (mp-699937) | 0.5624 | 0.000 | 4 |
K2ZrSi2O7 (mp-559489) | 0.5200 | 0.000 | 4 |
KMo2(PO4)3 (mp-579378) | 0.5326 | 0.022 | 4 |
MoP2PbO8 (mp-566397) | 0.4986 | 0.014 | 4 |
RbMo2(PO4)3 (mp-19551) | 0.5570 | 0.014 | 4 |
Mo5O14 (mp-561240) | 0.6974 | 0.020 | 2 |
Mo9O25 (mp-565530) | 0.7126 | 0.009 | 2 |
Mo4O11 (mp-565865) | 0.6819 | 0.026 | 2 |
Rb2YbTi(PO4)3 (mp-686708) | 0.3342 | 0.002 | 5 |
K2YbTi(PO4)3 (mp-686253) | 0.1607 | 0.005 | 5 |
Rb2YTi(PO4)3 (mp-697317) | 0.3383 | 0.007 | 5 |
Rb16Er7Ti9(PO4)24 (mp-686635) | 0.2618 | 0.005 | 5 |
K15Nd7Zr9(PO4)24 (mp-686607) | 0.2498 | 0.011 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.7402 | 0.068 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6504 | 0.009 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.7077 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.6999 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.7092 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Y_sv Ti_pv P O |
Final Energy/Atom-7.5118 eV |
Corrected Energy-1209.2154 eV
-1209.2154 eV = -1141.7955 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)