Final Magnetic Moment0.109 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.899 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.440 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. |
Density8.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPuI2 + PuO2 |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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) | <0 0 1> | <1 0 1> | 288.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 370.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 144.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 225.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 189.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 289.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 224.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 165.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 288.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 337.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 265.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 53.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 151.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 268.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 241.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 257.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 288.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 280.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 214.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 128.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 224.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 53.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 224.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 165.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 112.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 305.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 321.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 112.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 209.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 144.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 241.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 289.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 206.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 209.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 265.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 329.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 189.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.1 |
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 |
---|---|---|---|
NdIO (mp-755336) | 0.1354 | 0.000 | 3 |
NpIO (mp-556939) | 0.1220 | 0.000 | 3 |
PuIO (mp-647604) | 0.1252 | 0.440 | 3 |
UBrN (mp-27762) | 0.1404 | 0.000 | 3 |
BiIO (mp-22987) | 0.1362 | 0.000 | 3 |
LaFePO (mp-542977) | 0.5911 | 0.271 | 4 |
EuCuSeO (mp-510596) | 0.5738 | 0.000 | 4 |
NdMnPO (mp-25011) | 0.5794 | 0.189 | 4 |
LaCrAsO (mp-1079055) | 0.5845 | 0.062 | 4 |
GdFeAsO (mp-1095209) | 0.5910 | 0.185 | 4 |
SnO (mp-545820) | 0.6877 | 0.001 | 2 |
SnO (mp-2097) | 0.7089 | 0.000 | 2 |
FeS (mp-505531) | 0.6879 | 0.000 | 2 |
PbO (mp-19921) | 0.7248 | 0.001 | 2 |
TiSe (mp-13152) | 0.7096 | 0.298 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.6588 | 0.977 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.6166 | 0.210 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.6193 | 0.007 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.6982 | 1.064 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.6083 | 0.156 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu I O |
Final Energy/Atom-8.5786 eV |
Corrected Energy-52.8760 eV
-52.8760 eV = -51.4714 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)