Final Magnetic Moment10.001 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-1.784 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3(PO4)2 + FeP2(H4O5)2 + Fe3P4H12(NO8)2 + H2O + N2 |
Band Gap2.558 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 MauguinP21/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 291.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 242.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 194.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 292.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 291.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 292.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 292.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 292.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 194.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 292.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 242.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 194.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 291.2 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 291.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 194.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 292.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 292.3 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 291.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 292.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 292.3 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 291.2 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 291.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 292.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 97.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 194.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 242.7 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 291.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 155.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 291.2 |
Au (mp-81) | <1 1 1> | <1 0 -1> | 295.6 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 194.8 |
C (mp-48) | <0 0 1> | <0 1 0> | 291.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 0> | 155.4 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 292.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 97.4 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 194.8 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 291.2 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 291.2 |
TiO2 (mp-390) | <1 0 0> | <0 1 0> | 291.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 194.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 292.3 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 0> | 291.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 -1> | 295.6 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 -1> | 295.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 194.8 |
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 |
---|---|---|---|
Mg3(PO6)2 (mp-867981) | 0.5923 | 0.487 | 3 |
Ti7Cr12O48 (mp-853216) | 0.6988 | 0.084 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.6822 | 0.209 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.6620 | 0.031 | 3 |
Re2H4O9 (mp-625238) | 0.5311 | 0.026 | 3 |
Ga2P3H11O13 (mp-721075) | 0.4359 | 0.023 | 4 |
Fe6P4H17O27 (mp-744374) | 0.3860 | 0.015 | 4 |
ZnH4SeO6 (mp-605344) | 0.4433 | 0.018 | 4 |
Al2P3H11O13 (mp-605108) | 0.4470 | 0.013 | 4 |
FeP(H2O3)2 (mp-542760) | 0.4678 | 0.007 | 4 |
Cr19O48 (mp-850874) | 0.7143 | 0.097 | 2 |
KFe2P2H5O11 (mp-735566) | 0.3598 | 0.001 | 5 |
Al2P2H9NO11 (mp-23819) | 0.2816 | 0.009 | 5 |
KAl2P2H5O11 (mp-541870) | 0.4209 | 0.006 | 5 |
Li2Mn2P4H6O17 (mp-780897) | 0.4437 | 0.026 | 5 |
RbGa2P2H5O11 (mp-24729) | 0.3291 | 0.001 | 5 |
InBP2H5NO9 (mp-752709) | 0.4620 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.5737 | 0.005 | 6 |
VBP2H5NO9 (mp-25798) | 0.6087 | 0.000 | 6 |
NiH32C8S4(NO5)2 (mp-579895) | 0.5710 | 0.150 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.5933 | 0.124 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6050 | 0.050 | 7 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7087 | 0.000 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6881 | 0.215 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv P H N O |
Final Energy/Atom-6.0290 eV |
Corrected Energy-655.6604 eV
-655.6604 eV = -602.8956 eV (uncorrected energy) - 30.9008 eV (MP Anion Correction) - 21.8640 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)