Final Magnetic Moment11.883 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 / Atom0.291 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.447 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. |
Density18.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPuGa2 + Pu |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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 1 1> | <1 0 0> | 256.0 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 169.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 204.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 217.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 265.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 153.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 217.3 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 207.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 120.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 193.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 313.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 207.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 170.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 118.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 265.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 169.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 290.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 85.3 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 207.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 273.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 88.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 217.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 290.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 217.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 96.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 169.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 153.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 207.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 24.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 169.0 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 354.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 217.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 307.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 217.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 17.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 24.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 217.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 48.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 170.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 17.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 29.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 119.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 273.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 217.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 180 | 180 | 0 | 0 | 0 |
180 | 165 | 180 | 0 | 0 | 0 |
180 | 180 | 165 | 0 | 0 | 0 |
0 | 0 | 0 | 98 | 0 | 0 |
0 | 0 | 0 | 0 | 98 | 0 |
0 | 0 | 0 | 0 | 0 | 98 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-42.9 | 22.4 | 22.4 | 0 | 0 | 0 |
22.4 | -42.9 | 22.4 | 0 | 0 | 0 |
22.4 | 22.4 | -42.9 | 0 | 0 | 0 |
0 | 0 | 0 | 10.2 | 0 | 0 |
0 | 0 | 0 | 0 | 10.2 | 0 |
0 | 0 | 0 | 0 | 0 | 10.2 |
Shear Modulus GV56 GPa |
Bulk Modulus KV175 GPa |
Shear Modulus GR-22 GPa |
Bulk Modulus KR175 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH175 GPa |
Elastic Anisotropy-17.89 |
Poisson's Ratio0.45 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Sn3B (mp-978855) | 0.0000 | 0.918 | 2 |
U3Si (mp-570637) | 0.0000 | 0.018 | 2 |
TiRh3 (mp-1152) | 0.0000 | 0.000 | 2 |
LaTl3 (mp-2001) | 0.0000 | 0.000 | 2 |
SmTl3 (mp-11569) | 0.0000 | 0.000 | 2 |
Na (mp-974558) | 0.0000 | 0.001 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Ga_d |
Final Energy/Atom-11.1669 eV |
Corrected Energy-44.6675 eV
-44.6675 eV = -44.6675 eV (uncorrected energy)
|
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)