Final Magnetic Moment9.000 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-2.725 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrPO4 + Ti5(PO5)4 + TiP2O7 + Sb |
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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 264.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 330.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 197.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 66.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 66.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 264.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 66.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 198.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 198.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 264.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 264.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 264.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 264.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 198.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 198.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 198.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 330.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 198.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 198.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 66.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 330.5 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 264.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 66.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 198.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 330.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 198.3 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 264.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 66.1 |
Si (mp-149) | <1 1 0> | <0 0 1> | 330.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 264.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 66.1 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 264.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 66.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 330.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 198.3 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 264.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 66.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 330.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 264.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 66.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 330.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 330.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 264.4 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 264.4 |
Si (mp-149) | <1 1 1> | <0 0 1> | 198.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 264.4 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 264.4 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.3428 | 0.050 | 3 |
VPO4 (mp-861584) | 0.3160 | 0.076 | 3 |
MnPO4 (mp-504382) | 0.4119 | 0.070 | 3 |
TiPO4 (mp-779587) | 0.3781 | 0.077 | 3 |
CrCdO4 (mp-19630) | 0.4387 | 0.012 | 3 |
TiMn5(PO4)6 (mp-772326) | 0.2216 | 0.037 | 4 |
TiCr(PO4)2 (mp-770565) | 0.2221 | 0.039 | 4 |
MnV(PO4)2 (mp-770182) | 0.1694 | 0.003 | 4 |
TiMn(PO4)2 (mp-773171) | 0.1346 | 0.015 | 4 |
Mn5Nb(PO4)6 (mp-772580) | 0.1987 | 0.043 | 4 |
Mo4O11 (mp-565865) | 0.7179 | 0.005 | 2 |
Ti3Mn2Fe(PO4)6 (mp-776918) | 0.1591 | 0.012 | 5 |
Ti3Mn2Sb(PO4)6 (mp-776000) | 0.0841 | 0.051 | 5 |
Ti3Fe2Sb(PO4)6 (mp-778503) | 0.1538 | 0.058 | 5 |
Ti3Mn2Cu(PO4)6 (mp-777902) | 0.1575 | 0.029 | 5 |
Ti3V2Sb(PO4)6 (mp-776721) | 0.1457 | 0.057 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.4510 | 0.065 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.4449 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3030 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4325 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5019 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ti_pv Cr_pv Sb P O |
Final Energy/Atom-7.6543 eV |
Corrected Energy-296.4345 eV
-296.4345 eV = -275.5535 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 4.0260 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)