Final Magnetic Moment8.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-3.021 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFePO4 + Zr2P2O9 + LiZr2(PO4)3 + ZrP2O7 + O2 |
Band Gap0.000 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> | 81.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 112.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 139.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 112.7 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 139.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 140.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 112.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.1 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 140.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 139.3 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 244.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 180.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 244.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 163.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 227.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 163.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 163.1 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 139.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 112.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 163.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 140.1 |
Au (mp-81) | <1 1 0> | <0 1 0> | 225.5 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 112.7 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 139.3 |
WS2 (mp-224) | <1 0 0> | <1 1 1> | 180.0 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 227.7 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 160.3 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 112.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 160.3 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 160.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 113.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 140.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 244.6 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 160.3 |
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 225.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 163.1 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 244.6 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 112.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 244.6 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 112.7 |
GaSb (mp-1156) | <1 1 1> | <0 1 1> | 139.3 |
GaTe (mp-542812) | <1 0 -1> | <0 1 0> | 225.5 |
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 |
---|---|---|---|
LiFeF4 (mp-777472) | 0.5613 | 0.097 | 3 |
Ti5(PO5)4 (mp-559530) | 0.5315 | 0.000 | 3 |
FeMoO4 (mp-541843) | 0.5304 | 0.000 | 3 |
MgMoO4 (mp-19047) | 0.5456 | 0.000 | 3 |
MnMoO4 (mp-19081) | 0.5364 | 0.000 | 3 |
LiTi2(PO4)3 (mp-773843) | 0.2780 | 0.007 | 4 |
LiTi2(PO4)3 (mp-759793) | 0.2681 | 0.000 | 4 |
LiTi2(PO4)3 (mp-773017) | 0.2825 | 0.004 | 4 |
LiZr2(PO4)3 (mp-10499) | 0.2660 | 0.000 | 4 |
LiNb2(PO4)3 (mp-26389) | 0.2705 | 0.048 | 4 |
V4O9 (mp-715664) | 0.7189 | 0.077 | 2 |
Li9Nb10Cr6(PO4)24 (mp-851292) | 0.3673 | 0.037 | 5 |
Li3Ti3Fe(PO4)6 (mp-743728) | 0.3982 | 0.017 | 5 |
Li2Zr7Fe(PO4)12 (mp-763782) | 0.2717 | 0.021 | 5 |
LiNbSn3(PO4)6 (mp-759486) | 0.3907 | 0.017 | 5 |
Li8NbFe7(PO4)12 (mp-776163) | 0.4488 | 0.002 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5724 | 0.255 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5517 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5758 | 0.020 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4999 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5748 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Zr_sv Fe_pv P O |
Final Energy/Atom-7.8515 eV |
Corrected Energy-586.0494 eV
-586.0494 eV = -549.6065 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 2.7330 eV (MP Advanced 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)