Final Magnetic Moment0.605 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-1.883 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.191 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. |
Density2.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3(PO4)2 + FeHO2 + Fe4P3(HO5)3 + H2O |
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 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 0> | 203.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 101.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 203.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 203.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 219.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 219.2 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 152.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 219.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 219.2 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 152.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 219.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 219.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 203.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 219.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 203.9 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 109.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 109.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 109.6 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 219.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 1> | 152.8 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 152.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 219.2 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 203.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 219.2 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 152.8 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 203.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 109.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 101.9 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 219.2 |
Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 219.2 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 1> | 152.8 |
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) | 0.6407 | 0.555 | 3 |
Ge7H18O23 (mp-627442) | 0.6747 | 0.093 | 3 |
Fe2(MoO4)3 (mvc-8023) | 0.7085 | 0.353 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.6713 | 0.258 | 3 |
Re2H4O9 (mp-625238) | 0.6047 | 0.026 | 3 |
CoH12SO10 (mp-745190) | 0.3869 | 0.101 | 4 |
Ga2P3H11O13 (mp-721075) | 0.3857 | 0.023 | 4 |
AlP(H2O3)2 (mp-24045) | 0.4073 | 0.024 | 4 |
FeP(H2O3)2 (mp-542759) | 0.4092 | 0.158 | 4 |
FeP(H2O3)2 (mp-542760) | 0.4105 | 0.172 | 4 |
Cr19O48 (mp-850874) | 0.7073 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.7207 | 0.085 | 2 |
Zn2FeP2(H2O3)4 (mp-743572) | 0.3692 | 0.082 | 5 |
K2Mn3H10S4O21 (mp-853173) | 0.3743 | 0.015 | 5 |
Fe2P2H9NO11 (mp-541027) | 0.3860 | 0.159 | 5 |
Li2Mn2P4H6O17 (mp-780897) | 0.3769 | 0.281 | 5 |
MgFe2P2(HO)18 (mp-25521) | 0.3198 | 0.094 | 5 |
AlNiH16N(OF)6 (mp-773587) | 0.5501 | 0.024 | 6 |
Ti2P4H9C2NO16 (mp-709069) | 0.5553 | 0.039 | 6 |
InBP2H5NO9 (mp-752709) | 0.5448 | 0.000 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.5348 | 0.052 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.5833 | 0.170 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.5790 | 0.050 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.6687 | 0.215 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv P H O |
Final Energy/Atom-5.8885 eV |
Corrected Energy-700.1228 eV
Uncorrected energy = -635.9528 eV
Composition-based energy adjustment (-0.687 eV/atom x 54.0 atoms) = -37.0980 eV
Composition-based energy adjustment (-2.256 eV/atom x 12.0 atoms) = -27.0720 eV
Corrected energy = -700.1228 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)