Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.758 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNb5P7O30 + P2O5 + LiPO3 |
Band Gap2.484 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 174.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 174.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 174.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 174.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 141.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 141.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 174.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 174.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 141.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 174.5 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 141.4 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 141.4 |
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 |
---|---|---|---|
P2WO7 (mvc-5592) | 0.4461 | 0.165 | 3 |
CrP2O7 (mvc-14928) | 0.4453 | 0.093 | 3 |
VP2O7 (mvc-11953) | 0.4424 | 0.097 | 3 |
CrP2O7 (mp-540267) | 0.4430 | 0.093 | 3 |
CrP2O7 (mp-31692) | 0.4460 | 0.155 | 3 |
Li3V3P8O29 (mp-780579) | 0.2093 | 0.046 | 4 |
Li3V3P8O29 (mp-865197) | 0.2255 | 0.041 | 4 |
Li3V3P8O29 (mp-705314) | 0.1685 | 0.049 | 4 |
Li3V3P8O29 (mp-761935) | 0.1696 | 0.046 | 4 |
Li3V3P8O29 (mp-764139) | 0.1780 | 0.049 | 4 |
Cr19O48 (mp-850874) | 0.5612 | 0.167 | 2 |
V5O12 (mp-776915) | 0.6222 | 0.032 | 2 |
Cr19O48 (mp-780521) | 0.5961 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.6905 | 0.142 | 2 |
Cr3O8 (mp-557959) | 0.7297 | 0.048 | 2 |
LiBS4(ClO3)4 (mp-555090) | 0.5819 | 0.005 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.5316 | 0.061 | 5 |
Na2ZrNi(P2O7)2 (mp-18984) | 0.6187 | 0.058 | 5 |
SnP4H8N2O13 (mp-603633) | 0.4500 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.5328 | 0.026 | 5 |
KFeBP2HO9 (mp-635134) | 0.6266 | 0.112 | 6 |
RbScBP2HO9 (mp-23809) | 0.5949 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.6318 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6252 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.5374 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6274 | 0.050 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv P O |
Final Energy/Atom-7.4668 eV |
Corrected Energy-682.8749 eV
-682.8749 eV = -642.1421 eV (uncorrected energy) - 40.7328 eV (MP Anion 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)