Final Magnetic Moment19.000 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-2.425 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.025 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb3Fe(PO4)6 + FePO4 + Ni3(PO4)2 |
Band Gap2.359 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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 324.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 190.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 64.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 64.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 64.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 324.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 259.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 194.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 259.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 259.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 194.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 194.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 194.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 64.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 259.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 129.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 324.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 194.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 64.9 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 64.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 259.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 259.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 64.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 190.7 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 64.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 190.7 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 324.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 324.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 259.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 259.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 259.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 324.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 64.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 1> | 190.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 194.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 259.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 259.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 194.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 64.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 64.9 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 259.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 324.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 194.6 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 259.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 324.3 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 190.7 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 64.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 64.9 |
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) | 0.2985 | 0.050 | 3 |
VPO4 (mp-861584) | 0.2025 | 0.076 | 3 |
FePO4 (mp-773675) | 0.3363 | 0.045 | 3 |
TiPO4 (mp-779587) | 0.1943 | 0.077 | 3 |
Fe7(PO5)4 (mp-690584) | 0.3915 | 0.037 | 3 |
NbFe5(PO4)6 (mp-771596) | 0.0737 | 0.017 | 4 |
CrNi5(PO4)6 (mp-772386) | 0.0985 | 0.087 | 4 |
Fe5P6WO24 (mp-851003) | 0.0769 | 0.016 | 4 |
NbV5(PO4)6 (mp-773161) | 0.0948 | 0.097 | 4 |
NbNi5(PO4)6 (mp-772455) | 0.0636 | 0.087 | 4 |
VO2 (mvc-6918) | 0.6893 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.6552 | 0.281 | 2 |
Fe3Co2P6WO24 (mp-769471) | 0.0671 | 0.068 | 5 |
Fe3Ni2P6WO24 (mp-851295) | 0.0770 | 0.021 | 5 |
CrFe3Ni2(PO4)6 (mp-850902) | 0.0946 | 0.030 | 5 |
NbFe3Co2(PO4)6 (mp-763222) | 0.0735 | 0.055 | 5 |
Mn3NbNi2(PO4)6 (mp-778276) | 0.0574 | 0.060 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.5371 | 0.065 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5287 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5045 | 0.020 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3322 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4759 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Nb_pv Fe_pv Ni_pv P O |
Final Energy/Atom-7.1177 eV |
Corrected Energy-285.6176 eV
-285.6176 eV = -256.2357 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 12.5270 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)