Final Magnetic Moment1.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.577 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.098 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. |
Density5.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr2MoO6 + Mg(MoO2)2 + MgO + Pr2O3 |
Band Gap1.174 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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) | <1 0 0> | <0 1 1> | 216.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 156.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 142.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 156.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.3 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 267.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 88.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 46.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.0 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 319.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 63.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 221.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 354.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 232.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 230.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.2 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 216.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 138.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 93.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 63.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 71.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 44.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 46.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 46.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 221.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 63.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 46.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 55.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 221.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 63.9 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 310.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 232.5 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 230.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.0 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 255.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 132.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 46.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 55.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 284.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 232.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 255.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 325.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 216.9 |
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 |
---|---|---|---|
MnTlO3 (mp-770870) | 0.2456 | 0.054 | 3 |
LaLuO3 (mp-22220) | 0.2499 | 0.011 | 3 |
NaMnF3 (mp-560242) | 0.2520 | 0.000 | 3 |
NiBiO3 (mp-25096) | 0.2107 | 0.032 | 3 |
NaMnF3 (mp-616258) | 0.2507 | 0.000 | 3 |
PrMg(SnO3)2 (mvc-9297) | 0.1248 | 0.229 | 4 |
PrMg(WO3)2 (mvc-9654) | 0.0461 | 0.245 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.1609 | 0.140 | 4 |
CaHo(MoO3)2 (mvc-10340) | 0.1569 | 0.000 | 4 |
CaHo(SnO3)2 (mvc-9946) | 0.1824 | 0.129 | 4 |
Pb3O4 (mp-636813) | 0.6670 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.6426 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6140 | 0.009 | 2 |
Ti4O7 (mp-12205) | 0.6884 | 0.007 | 2 |
Mn5O8 (mp-715008) | 0.6137 | 0.009 | 2 |
LaMgFeMoO6 (mvc-9019) | 0.2224 | 0.285 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.1999 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.1850 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.1611 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.1741 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Pr_3 Mg_pv Mo_pv O |
Final Energy/Atom-7.2249 eV |
Corrected Energy-167.0503 eV
-167.0503 eV = -144.4988 eV (uncorrected energy) - 14.1240 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)