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-2.613 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 128.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 52.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 262.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 243.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 213.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 152.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 85.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 274.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 170.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 170.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 91.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 274.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 334.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 209.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 243.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 243.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 128.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 213.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 213.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 42.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 135.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 60.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 170.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 341.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 213.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 274.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 129.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 256.0 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 104.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 263.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 298.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 341.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 271.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 274.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 135.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 128.0 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 157.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 274.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 258.3 |
BN (mp-984) | <0 0 1> | <0 1 1> | 104.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 170.7 |
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) | 0.1195 | 0.012 | 3 |
CoPbO3 (mp-770082) | 0.1269 | 0.131 | 3 |
PrCoO3 (mp-24849) | 0.1265 | 0.000 | 3 |
NdNiO3 (mp-25591) | 0.1303 | 0.000 | 3 |
EuMnO3 (mp-25667) | 0.1283 | 0.000 | 3 |
CaNdMn2O6 (mp-743266) | 0.0614 | 0.008 | 4 |
CaPrMn2O6 (mp-40630) | 0.1070 | 0.000 | 4 |
CaPrTi2O6 (mvc-9241) | 0.0539 | 0.000 | 4 |
CaPrCr2O6 (mvc-9616) | 0.0295 | 0.022 | 4 |
CaLaCr2O6 (mvc-9971) | 0.1151 | 0.030 | 4 |
FeSb3 (mp-971669) | 0.7238 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7064 | 0.038 | 2 |
CoSb3 (mp-1317) | 0.7369 | 0.000 | 2 |
Ca6Pr6Mn11CrO36 (mp-706248) | 0.1057 | 0.001 | 5 |
CaLaTiCrO6 (mvc-16468) | 0.1052 | 0.000 | 5 |
CaLaVCrO6 (mvc-9975) | 0.1237 | 0.009 | 5 |
CaLaCrCoO6 (mvc-9966) | 0.1193 | 0.119 | 5 |
CaLaTiCrO6 (mp-39159) | 0.1251 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Pr_3 Fe_pv O |
Final Energy/Atom-6.9864 eV |
Corrected Energy-159.0882 eV
-159.0882 eV = -139.7287 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)