Final Magnetic Moment1.868 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.645 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density3.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O + Fe2Cu(P2O7)2 + Ti2Fe(PO5)2 + TiP2O7 + CuO |
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] |
---|---|---|---|
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 322.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 322.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 257.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 322.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 257.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 257.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 193.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 193.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 322.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 322.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 257.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 257.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 193.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 257.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 193.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 257.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 257.9 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 257.9 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 257.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.5 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 193.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 193.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 193.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 64.5 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 257.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 322.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 322.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 128.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.4 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 193.1 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 322.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 257.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 182.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 193.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 64.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 1> | 193.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 64.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 322.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 257.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 193.1 |
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) | 0.2232 | 0.344 | 3 |
VPO4 (mp-861584) | 0.2384 | 0.079 | 3 |
MnCrO4 (mp-769911) | 0.4642 | 0.073 | 3 |
Cr3AgO8 (mp-560237) | 0.4522 | 0.000 | 3 |
TiPO4 (mp-779587) | 0.3389 | 0.077 | 3 |
TiCu(PO4)2 (mp-756467) | 0.0690 | 0.053 | 4 |
TiMn5(PO4)6 (mp-772326) | 0.1427 | 0.037 | 4 |
MnV2(PO4)3 (mp-775212) | 0.1411 | 0.192 | 4 |
LiTi2(PO4)3 (mp-18640) | 0.1330 | 0.001 | 4 |
LiFe2(PO4)3 (mp-31845) | 0.1045 | 0.324 | 4 |
Cr5O12 (mp-773920) | 0.6821 | 0.000 | 2 |
Mo4O11 (mp-622101) | 0.7326 | 0.018 | 2 |
Mo5O14 (mp-561240) | 0.7270 | 0.020 | 2 |
Mo4O11 (mp-565865) | 0.6574 | 0.026 | 2 |
V5O12 (mp-778252) | 0.6916 | 0.024 | 2 |
MnV3Cu2(PO4)6 (mp-868628) | 0.0901 | 0.029 | 5 |
Ti3VCo2(PO4)6 (mp-781125) | 0.0734 | 0.053 | 5 |
Ti3CrCu2(PO4)6 (mp-775994) | 0.0811 | 0.061 | 5 |
V3FeCu2(PO4)6 (mp-765327) | 0.0918 | 0.041 | 5 |
LiTi4Mn(PO4)6 (mp-704600) | 0.0669 | 0.117 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.4760 | 0.068 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.1178 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4245 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769074) | 0.4598 | 0.011 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.4435 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ti_pv Fe_pv Cu_pv P O |
Final Energy/Atom-7.4223 eV |
Corrected Energy-286.7925 eV
-286.7925 eV = -267.2046 eV (uncorrected energy) - 16.8550 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)