Final Magnetic Moment5.013 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-2.869 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density5.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPrCrO4 + CaCrO4 + CaCr2O4 + Pr2O3 |
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> | 51.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 149.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 209.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 83.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 269.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 269.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 293.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 83.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 206.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 83.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 239.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 167.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 209.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 311.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 167.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 259.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 293.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 251.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 269.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 133.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 206.1 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 329.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 125.7 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 154.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 154.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 167.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 167.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 149.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 209.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 149.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 103.0 |
BN (mp-984) | <1 0 0> | <1 1 0> | 59.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 206.1 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 119.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 149.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 83.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 329.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 103.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 90.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 251.3 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 206.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 149.9 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 238.3 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 238.3 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 83.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 149.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 51.5 |
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 |
---|---|---|---|
GdAlO3 (mp-5223) | 0.1231 | 0.012 | 3 |
CoPbO3 (mp-770082) | 0.1092 | 0.131 | 3 |
PrCoO3 (mp-24849) | 0.1387 | 0.000 | 3 |
NdNiO3 (mp-25591) | 0.1301 | 0.000 | 3 |
PrGaO3 (mp-4535) | 0.1356 | 0.029 | 3 |
CaNdMn2O6 (mp-743266) | 0.0633 | 0.008 | 4 |
CaPrMn2O6 (mp-40630) | 0.1119 | 0.000 | 4 |
CaPrTi2O6 (mvc-9241) | 0.0442 | 0.000 | 4 |
CaPr(FeO3)2 (mvc-9650) | 0.0295 | 0.000 | 4 |
CaLaCr2O6 (mvc-9971) | 0.1217 | 0.030 | 4 |
FeSb3 (mp-971669) | 0.7094 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7047 | 0.038 | 2 |
CoSb3 (mp-1317) | 0.7220 | 0.000 | 2 |
Ca6Pr6Mn11CrO36 (mp-706248) | 0.1180 | 0.001 | 5 |
CaLaTiCrO6 (mvc-16468) | 0.1168 | 0.000 | 5 |
CaLaVCrO6 (mvc-9975) | 0.1199 | 0.009 | 5 |
CaLaCrCoO6 (mvc-9966) | 0.1317 | 0.119 | 5 |
CaLaTiCrO6 (mp-39159) | 0.1358 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Pr_3 Cr_pv O |
Final Energy/Atom-7.6232 eV |
Corrected Energy-168.9433 eV
-168.9433 eV = -152.4638 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 8.0520 eV (MP Advanced 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)