Final Magnetic Moment23.004 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-2.257 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density3.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPO4 + Ni2P2O7 + FePO4 + 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 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 1> | 188.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 319.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 319.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 188.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 191.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 255.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 319.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 191.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 191.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 127.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 191.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 255.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 319.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 191.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 176.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 191.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 319.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 319.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 255.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 63.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 319.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 255.5 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 63.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 255.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 63.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 191.6 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 63.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 191.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 255.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 255.5 |
Au (mp-81) | <1 0 0> | <0 0 1> | 319.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 191.6 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 63.9 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 255.5 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 255.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 255.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 191.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 191.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 176.8 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 255.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 319.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 319.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 191.6 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 319.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 1> | 188.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 63.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 255.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 319.4 |
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) | 0.2135 | 0.344 | 3 |
VPO4 (mp-861584) | 0.1558 | 0.079 | 3 |
FePO4 (mp-773675) | 0.2890 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.1708 | 0.077 | 3 |
TiPO4 (mp-25435) | 0.3679 | 0.128 | 3 |
FeCu(PO4)2 (mp-771351) | 0.0810 | 0.080 | 4 |
MnFe(PO4)2 (mp-773672) | 0.0435 | 0.076 | 4 |
MnNi(PO4)2 (mp-773507) | 0.0879 | 0.086 | 4 |
VFe5(PO4)6 (mp-782634) | 0.0957 | 0.028 | 4 |
MnCo(PO4)2 (mp-771988) | 0.0759 | 0.085 | 4 |
VO2 (mvc-6918) | 0.6993 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6559 | 0.387 | 2 |
Mn3FeNi2(PO4)6 (mp-771527) | 0.0645 | 0.026 | 5 |
Mn3Co2Sn(PO4)6 (mp-997524) | 0.0742 | 0.095 | 5 |
Mn3FeCo2(PO4)6 (mp-762379) | 0.0659 | 0.078 | 5 |
MnFe3Co2(PO4)6 (mp-762041) | 0.0769 | 0.035 | 5 |
Fe3CoNi2(PO4)6 (mp-770497) | 0.0461 | 0.049 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5402 | 0.068 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5317 | 0.028 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3420 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4845 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5706 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV Ni: 6.2 eV |
PseudopotentialsVASP PAW: Mn_pv Fe_pv Ni_pv P O |
Final Energy/Atom-6.8767 eV |
Corrected Energy-277.5676 eV
Uncorrected energy = -247.5616 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.668 eV/atom x 1.0 atoms) = -1.6680 eV
Composition-based energy adjustment (-2.256 eV/atom x 3.0 atoms) = -6.7680 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -277.5676 eV
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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)