Final Magnetic Moment12.000 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-2.823 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.726 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi2Fe(PO5)2 + Ti5(PO5)4 + TiP2O7 + FeP + Cr3Fe(PO4)6 |
Band Gap0.107 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 325.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 191.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 260.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 260.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 195.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 130.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 195.2 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 325.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 260.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 65.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 260.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 65.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 260.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 65.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 260.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 325.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 195.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 195.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 195.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 260.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 65.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 195.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 195.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 180.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 65.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 325.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 325.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 191.5 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 65.1 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 191.5 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 260.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 191.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 65.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 195.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 260.2 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 260.2 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 260.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 195.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 195.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 65.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 260.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 325.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 325.3 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 191.5 |
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 |
---|---|---|---|
MnPO4 (mp-773411) | 0.1911 | 0.344 | 3 |
VPO4 (mp-861584) | 0.1316 | 0.079 | 3 |
MnCrO4 (mp-769911) | 0.4344 | 0.073 | 3 |
FePO4 (mp-773675) | 0.3741 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.1981 | 0.077 | 3 |
VFe(PO4)2 (mp-770962) | 0.0572 | 0.015 | 4 |
TiFe(PO4)2 (mp-761424) | 0.1061 | 0.144 | 4 |
V5Cr(PO4)6 (mp-770858) | 0.1078 | 0.068 | 4 |
TiV(PO4)2 (mp-850923) | 0.0802 | 0.002 | 4 |
V2Co(PO4)3 (mp-772401) | 0.0969 | 0.161 | 4 |
Mo4O11 (mp-565865) | 0.7329 | 0.026 | 2 |
VO2 (mvc-6918) | 0.7334 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.7012 | 0.281 | 2 |
TiV3Fe2(PO4)6 (mp-997528) | 0.0528 | 0.027 | 5 |
Ti3CrNi2(PO4)6 (mp-777498) | 0.0628 | 0.197 | 5 |
TiZnCr(PO4)3 (mvc-9198) | 0.0740 | 0.011 | 5 |
TiVZn(PO4)3 (mvc-9187) | 0.0734 | 0.101 | 5 |
MgTiCr(PO4)3 (mvc-9197) | 0.0707 | 0.324 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5145 | 0.068 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.2308 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4680 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.5331 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5199 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Ti_pv Cr_pv Fe_pv P O |
Final Energy/Atom-7.7447 eV |
Corrected Energy-303.1443 eV
-303.1443 eV = -278.8103 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 7.4790 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)