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-3.166 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiZr2(PO4)3 |
Band Gap4.232 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 [5] |
HallC 2y |
Point Group2 |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 116.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 140.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 249.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 249.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 249.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 249.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.1 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 116.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 140.2 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 249.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 166.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 183.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 165.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 140.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 249.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 166.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 166.1 |
WS2 (mp-224) | <1 0 0> | <0 1 1> | 183.2 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 236.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 -1> | 116.0 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 199.2 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 166.1 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 166.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 199.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 140.2 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 232.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 140.2 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 249.2 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 249.2 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 232.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 83.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 116.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 116.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 166.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 140.2 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 199.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 -1> | 232.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 140.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 118.0 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 249.2 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 249.2 |
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 |
---|---|---|---|
MnV2O6 (mp-777555) | 0.4187 | 0.000 | 3 |
V2FeO6 (mp-773218) | 0.4267 | 0.020 | 3 |
MnCrO4 (mp-769911) | 0.4232 | 0.073 | 3 |
Ti5(PO5)4 (mp-559530) | 0.4126 | 0.000 | 3 |
MgCrO4 (mp-540704) | 0.4246 | 0.902 | 3 |
LiP3(WO6)2 (mp-763531) | 0.3052 | 0.029 | 4 |
LiZr2(PO4)3 (mp-773068) | 0.1514 | 0.012 | 4 |
LiMo2(PO4)3 (mp-585265) | 0.2776 | 0.035 | 4 |
LiMo2(PO4)3 (mp-704540) | 0.2673 | 0.037 | 4 |
LiNb2(PO4)3 (mp-26533) | 0.2271 | 0.068 | 4 |
Mo5O14 (mp-561240) | 0.7358 | 0.020 | 2 |
Mo9O25 (mp-565530) | 0.7464 | 0.009 | 2 |
Mo4O11 (mp-565865) | 0.6825 | 0.026 | 2 |
Cr5O12 (mp-19575) | 0.7284 | 0.142 | 2 |
MoO2 (mvc-6944) | 0.7118 | 0.281 | 2 |
Ti3MnCr(PO4)6 (mp-772341) | 0.3660 | 0.018 | 5 |
NbFe3Cu2(PO4)6 (mp-776878) | 0.3663 | 0.055 | 5 |
VNi3Sb2(PO4)6 (mp-761810) | 0.3452 | 0.095 | 5 |
TiFe3Sb2(PO4)6 (mp-776046) | 0.3400 | 0.165 | 5 |
LiSn3Sb(PO4)6 (mp-761694) | 0.3689 | 0.007 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.4961 | 0.009 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4493 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4649 | 0.020 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3733 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5024 | 0.015 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Zr_sv P O |
Final Energy/Atom-7.9547 eV |
Corrected Energy-303.2248 eV
-303.2248 eV = -286.3699 eV (uncorrected energy) - 16.8550 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)