Final Magnetic Moment1.000 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-2.864 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.123 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. |
Density6.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr3Fe5O12 + Pr2O3 |
Band Gap1.106 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 45.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 175.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 189.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 94.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 175.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 62.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 314.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 131.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 45.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 218.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 135.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 225.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 270.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 140.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 284.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 262.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 284.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 189.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 175.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 157.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 215.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 157.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 218.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 350.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 90.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 189.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 140.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 210.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 314.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 131.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 218.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 314.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 225.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 215.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 347.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 274.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 314.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 55.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 215.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 218.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.6 |
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 |
---|---|---|---|
DyAlO3 (mp-756630) | 0.1229 | 0.013 | 3 |
YbTiO3 (mp-754225) | 0.1251 | 0.000 | 3 |
NdGaO3 (mp-3196) | 0.0524 | 0.034 | 3 |
NdCrO3 (mp-19269) | 0.0249 | 0.000 | 3 |
NdCrO3 (mp-601794) | 0.1265 | 0.000 | 3 |
Ca2TiIrO6 (mvc-5618) | 0.1423 | 0.019 | 4 |
Ca2TiWO6 (mvc-5090) | 0.1234 | 0.081 | 4 |
La2NiIrO6 (mp-25104) | 0.1199 | 0.005 | 4 |
Ca2FeSbO6 (mvc-16544) | 0.1386 | 0.000 | 4 |
Ca2FeSbO6 (mp-24970) | 0.1431 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7157 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7136 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.6849 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.7189 | 0.030 | 2 |
CoSb3 (mp-1317) | 0.7192 | 0.000 | 2 |
CaLaFeSnO6 (mvc-8991) | 0.1869 | 0.025 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.1587 | 0.202 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.1608 | 0.010 | 5 |
CaLaCrWO6 (mvc-9998) | 0.1826 | 0.056 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.1639 | 0.036 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Pr_3 Fe_pv O |
Final Energy/Atom-7.3645 eV |
Corrected Energy-164.5585 eV
Uncorrected energy = -147.2905 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -164.5585 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)