Final Magnetic Moment0.997 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-2.590 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.104 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. |
Density5.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPrMnO3 + PrMn2O5 + Mg6MnO8 |
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> | 49.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 144.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 144.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 125.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 249.0 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 50.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 208.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 81.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 199.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 58.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.8 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 202.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 260.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 162.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 125.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 49.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 283.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 292.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 292.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.5 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 49.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 232.8 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 232.8 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 81.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 144.8 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 144.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 318.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 291.0 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 162.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 231.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 162.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 254.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 195.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 50.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 249.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 203.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 115.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 162.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 115.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 162.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 292.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 125.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 86.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 167.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 260.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 86.9 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 49.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 260.6 |
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 |
---|---|---|---|
CdFeO3 (mp-777146) | 0.2697 | 0.084 | 3 |
AlTlO3 (mp-768539) | 0.2529 | 0.075 | 3 |
CaMoO3 (mvc-16572) | 0.2442 | 0.134 | 3 |
NaMgF3 (mp-2955) | 0.2670 | 0.000 | 3 |
NaCuF3 (mp-505085) | 0.2697 | 0.019 | 3 |
PrMgTi2O6 (mvc-9086) | 0.1397 | 0.071 | 4 |
PrMg(CuO3)2 (mvc-9250) | 0.1298 | 0.083 | 4 |
PrMgCr2O6 (mvc-9385) | 0.1214 | 0.299 | 4 |
PrMg(FeO3)2 (mvc-9383) | 0.0641 | 0.082 | 4 |
PrMg(NiO3)2 (mvc-9651) | 0.1268 | 0.183 | 4 |
FeSb3 (mp-971669) | 0.6933 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6796 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.6818 | 0.280 | 2 |
CoSb3 (mp-1317) | 0.7014 | 0.000 | 2 |
Mn5O8 (mp-715008) | 0.7087 | 0.009 | 2 |
LaMgTiFeO6 (mvc-8879) | 0.1439 | 0.091 | 5 |
LaMgMnFeO6 (mvc-9021) | 0.1411 | 0.146 | 5 |
LaMgTiCrO6 (mvc-9835) | 0.1515 | 0.202 | 5 |
LaMgVCrO6 (mvc-9838) | 0.1507 | 0.121 | 5 |
LaMgMnCrO6 (mvc-9854) | 0.1203 | 0.209 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Pr_3 Mg_pv Mn_pv O |
Final Energy/Atom-7.2773 eV |
Corrected Energy-160.4629 eV
Uncorrected energy = -145.5469 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -160.4629 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)