Final Magnetic Moment0.007 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-2.271 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.169 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe4(P2O7)3 + Fe(PO3)3 + O2 |
Band Gap0.096 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 MauguinC2221 [20] |
HallC 2c 2 |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 188.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 127.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 255.3 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 188.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 255.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 188.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 188.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 255.3 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 127.7 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 139.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 255.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 188.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 1> | 188.8 |
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 |
---|---|---|---|
TiP2O7 (mp-761010) | 0.3212 | 0.000 | 3 |
TiP2O7 (mp-26630) | 0.2893 | 0.007 | 3 |
V3(P3O10)2 (mp-32504) | 0.1808 | 0.023 | 3 |
V3(P3O10)2 (mp-32524) | 0.2206 | 0.027 | 3 |
Co3(P3O10)2 (mp-31597) | 0.1337 | 0.131 | 3 |
VFe(P2O7)2 (mp-767722) | 0.2509 | 0.009 | 4 |
VCr(P2O7)2 (mp-767779) | 0.2694 | 0.021 | 4 |
LiCr2P5O16 (mp-778625) | 0.3135 | 0.063 | 4 |
RbAl3(P3O10)2 (mp-555621) | 0.3254 | 0.000 | 4 |
CsV2P5O16 (mp-541176) | 0.3031 | 0.001 | 4 |
Nb2O5 (mp-776896) | 0.6859 | 0.059 | 2 |
MgCr3Se2(SO6)4 (mp-769544) | 0.6126 | 0.126 | 5 |
LiMnP3HO10 (mp-763744) | 0.6329 | 0.199 | 5 |
LiVP3HO10 (mp-763631) | 0.6245 | 0.080 | 5 |
MgCr3Se3(SO8)3 (mp-773999) | 0.5903 | 0.180 | 5 |
CsGaP3HO10 (mp-703308) | 0.5527 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv P O |
Final Energy/Atom-6.9125 eV |
Corrected Energy-445.4146 eV
-445.4146 eV = -400.9250 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction) - 16.3980 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)