Final Magnetic Moment3.003 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-2.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.449 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeHO2 + Fe4P3(HO5)3 + H2O |
Band Gap1.285 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 123.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 95.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 112.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 285.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 313.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 234.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 285.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 224.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 156.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 234.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 285.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 112.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 313.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 234.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 234.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 313.1 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 224.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 285.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 246.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 285.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 241.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 241.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 190.4 |
BN (mp-984) | <1 1 1> | <0 0 1> | 234.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 234.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 313.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 224.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 190.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 313.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 285.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 313.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 285.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 234.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 285.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 224.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 156.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 224.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 156.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 285.6 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 285.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 234.8 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 241.7 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 190.4 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 156.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 234.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 234.8 |
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 |
---|---|---|---|
Sb2(SO4)3 (mp-768484) | 0.6500 | 0.049 | 3 |
Bi2(SO4)3 (mp-768467) | 0.6153 | 0.054 | 3 |
Ni2(SO4)3 (mp-779193) | 0.6413 | 0.160 | 3 |
Ni2(SO4)3 (mp-770220) | 0.6271 | 0.212 | 3 |
V2(SO4)3 (mp-25724) | 0.6473 | 0.030 | 3 |
CoPH3O4 (mp-745087) | 0.4964 | 0.226 | 4 |
Mn3As(HO2)4 (mp-861683) | 0.5425 | 0.921 | 4 |
Al2Si2H4O9 (mp-721216) | 0.5327 | 0.013 | 4 |
CdHg2SO6 (mp-560904) | 0.5392 | 0.000 | 4 |
Fe4P3(HO5)3 (mp-25756) | 0.5495 | 0.000 | 4 |
Mn2P2H7NO10 (mp-776862) | 0.5190 | 0.224 | 5 |
InP2H9(NO4)2 (mp-773646) | 0.4896 | 0.007 | 5 |
Na2TeH5SO10 (mp-758235) | 0.5124 | 0.060 | 5 |
CrH10S2(NO2)4 (mp-763306) | 0.5099 | 0.090 | 5 |
MnH10S2(NO2)4 (mp-566172) | 0.5028 | 0.073 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.7009 | 0.143 | 6 |
InBP2H5NO9 (mp-752709) | 0.7024 | 0.000 | 6 |
NaNi3P4H8NO16 (mp-761432) | 0.6635 | 0.052 | 6 |
SnH24C6N2(OF3)2 (mp-698397) | 0.7086 | 0.077 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.6806 | 0.196 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.7094 | 0.050 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.7036 | 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-6.1159 eV |
Corrected Energy-522.1116 eV
Uncorrected energy = -464.8116 eV
Composition-based energy adjustment (-0.687 eV/atom x 44.0 atoms) = -30.2280 eV
Composition-based energy adjustment (-2.256 eV/atom x 12.0 atoms) = -27.0720 eV
Corrected energy = -522.1116 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)