Final Magnetic Moment9.000 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-2.171 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.103 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. |
Density6.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn(FeO2)2 + PrFeO3 + ZnO + 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 50.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 146.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 146.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 126.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 252.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 211.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 82.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 201.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 205.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 263.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 164.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 87.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 50.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 288.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 296.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 329.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 84.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 329.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 146.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 252.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 169.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 123.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 204.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 123.5 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 295.1 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 164.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 338.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 263.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 146.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 151.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 321.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 233.9 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 201.9 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 116.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 263.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 253.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 253.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 82.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 101.0 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 257.1 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 151.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 233.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 257.1 |
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 |
---|---|---|---|
CdFeO3 (mp-777146) | 0.2949 | 0.084 | 3 |
AlTlO3 (mp-768539) | 0.3096 | 0.075 | 3 |
TiCdO3 (mp-14550) | 0.3060 | 0.043 | 3 |
CdGeO3 (mp-13003) | 0.2973 | 0.118 | 3 |
VCdO3 (mp-25131) | 0.2866 | 0.070 | 3 |
PrMgTi2O6 (mvc-9086) | 0.1856 | 0.071 | 4 |
PrZnCr2O6 (mvc-9657) | 0.1839 | 0.152 | 4 |
PrMn2ZnO6 (mvc-9660) | 0.0949 | 0.134 | 4 |
LaMgCr2O6 (mvc-9858) | 0.1639 | 1.331 | 4 |
LaZnCr2O6 (mvc-9878) | 0.1300 | 0.169 | 4 |
FeSb3 (mp-971669) | 0.7371 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6445 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.6657 | 0.009 | 2 |
Mn5O8 (mp-18922) | 0.6675 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6684 | 0.009 | 2 |
LaMgTiFeO6 (mvc-8879) | 0.1408 | 0.093 | 5 |
LaMgTiCrO6 (mvc-9835) | 0.1383 | 0.728 | 5 |
LaMgVCrO6 (mvc-9838) | 0.1701 | 0.744 | 5 |
LaVZnCrO6 (mvc-9860) | 0.1653 | 0.148 | 5 |
LaMnZnCrO6 (mvc-9877) | 0.1326 | 0.216 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Pr_3 Zn Fe_pv O |
Final Energy/Atom-6.4697 eV |
Corrected Energy-148.7529 eV
-148.7529 eV = -129.3934 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 8.4275 eV (MP Anion 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)