Final Magnetic Moment10.002 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-2.084 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK3Fe5(PO4)6 + FeHO2 + H2O |
Band Gap2.503 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 0> | 285.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 193.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 285.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 290.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 285.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 290.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 153.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 241.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 290.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 290.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 290.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 193.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 290.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 290.1 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 285.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 290.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 290.1 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 285.2 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 196.0 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 153.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 241.2 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 285.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 153.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 285.2 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 153.6 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 290.1 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 285.2 |
ZrO2 (mp-2858) | <1 1 1> | <1 1 0> | 153.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 96.7 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 290.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 290.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 120.6 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 153.6 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 0> | 285.2 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 1> | 135.6 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 153.6 |
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 |
---|---|---|---|
TaAsO5 (mvc-5357) | 0.6749 | 0.242 | 3 |
Mg3(PO6)2 (mp-867981) | 0.5587 | 0.487 | 3 |
Si2MoO7 (mvc-4560) | 0.6785 | 0.317 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.6180 | 0.209 | 3 |
Re2H4O9 (mp-625238) | 0.5477 | 0.026 | 3 |
Fe6P4H17O27 (mp-744374) | 0.4642 | 0.015 | 4 |
MnH5SO7 (mp-744256) | 0.4121 | 0.006 | 4 |
FeP(H2O3)2 (mp-542760) | 0.4113 | 0.007 | 4 |
ZnH8SO8 (mp-24708) | 0.4361 | 0.016 | 4 |
MnH8SO8 (mp-25771) | 0.4509 | 0.020 | 4 |
Cr19O48 (mp-850874) | 0.7278 | 0.097 | 2 |
Al2P2H9NO11 (mp-23819) | 0.4420 | 0.009 | 5 |
Fe2P2H9NO11 (mp-541027) | 0.3598 | 0.013 | 5 |
KAl2P2H5O11 (mp-541870) | 0.3722 | 0.006 | 5 |
Fe2CoAs2(H5O7)2 (mp-542798) | 0.4467 | 0.032 | 5 |
RbGa2P2H5O11 (mp-24729) | 0.2642 | 0.001 | 5 |
InBP2H5NO9 (mp-752709) | 0.5346 | 0.000 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.6033 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.6503 | 0.005 | 6 |
NaCoBP2H2O9 (mp-601388) | 0.6365 | 0.015 | 6 |
MnH16C4N(OF2)2 (mp-743971) | 0.6104 | 0.124 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6699 | 0.050 | 7 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7215 | 0.000 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.7391 | 0.215 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: K_sv Fe_pv P H O |
Final Energy/Atom-6.1941 eV |
Corrected Energy-573.0693 eV
-573.0693 eV = -520.3045 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)