Final Magnetic Moment9.007 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-2.443 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density5.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPrFeO3 + Mg(FeO2)2 + MgO + O2 |
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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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%)
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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] |
---|---|---|---|
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 262.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 336.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 262.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 50.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 145.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 145.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 126.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 250.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 262.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 232.9 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 210.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 262.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 163.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 81.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 200.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 40.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 204.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 262.0 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 200.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 126.1 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 150.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 262.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 163.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 87.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 50.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 285.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 294.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 204.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 285.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 294.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 84.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 326.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 163.2 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 250.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 168.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 232.9 |
BN (mp-984) | <1 0 0> | <1 1 0> | 58.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 349.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 163.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 163.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 122.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 203.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 292.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 163.2 |
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 |
---|---|---|---|
CaMoO3 (mp-19012) | 0.2687 | 0.000 | 3 |
AlTlO3 (mp-768539) | 0.2709 | 0.075 | 3 |
SrCeO3 (mp-22428) | 0.2753 | 0.008 | 3 |
CaMoO3 (mvc-16572) | 0.2407 | 0.134 | 3 |
NaCuF3 (mp-505085) | 0.2722 | 0.019 | 3 |
PrMgTi2O6 (mvc-9086) | 0.1464 | 0.071 | 4 |
PrMgCr2O6 (mvc-9385) | 0.0993 | 0.299 | 4 |
PrMgMn2O6 (mvc-9378) | 0.0641 | 0.104 | 4 |
PrMg(NiO3)2 (mvc-9651) | 0.1426 | 0.183 | 4 |
LaMgCr2O6 (mvc-9858) | 0.1404 | 0.143 | 4 |
FeSb3 (mp-971669) | 0.6993 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6774 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.6606 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6871 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6856 | 0.009 | 2 |
LaMgTiFeO6 (mvc-8879) | 0.1583 | 0.091 | 5 |
LaMgVFeO6 (mvc-8914) | 0.1559 | 0.333 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.1493 | 0.290 | 5 |
LaMgVCrO6 (mvc-9838) | 0.1515 | 0.121 | 5 |
LaMgMnCrO6 (mvc-9854) | 0.1366 | 0.209 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Pr_3 Mg_pv Fe_pv O |
Final Energy/Atom-6.7754 eV |
Corrected Energy-152.7766 eV
Uncorrected energy = -135.5086 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 = -152.7766 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)