Final Magnetic Moment4.476 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 / Atom0.602 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.725 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. |
Density20.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPu + PuAu3 |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 226.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 226.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 320.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 320.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 226.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 256.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 192.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 235.8 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 320.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 256.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 192.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 256.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 256.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 320.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 272.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 181.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 192.5 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 235.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 256.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 226.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 192.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 192.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 45.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 64.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 78.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 226.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 226.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 192.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 256.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 226.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 235.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 226.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 314.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 314.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 78.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 256.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 256.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 314.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 45.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 64.2 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 78.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 226.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 256.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 78.6 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 256.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 256.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 226.9 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 314.4 |
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 |
---|---|---|---|
LaEuZn2 (mp-975616) | 0.0052 | 0.000 | 3 |
TaSnRu2 (mp-867475) | 0.0108 | 0.000 | 3 |
PuHgAu2 (mp-862739) | 0.0075 | 0.470 | 3 |
HfInPd2 (mp-864734) | 0.0103 | 0.000 | 3 |
TiMn2Ge (mp-866376) | 0.0100 | 0.034 | 3 |
VFeCoGe (mp-1063914) | 0.0138 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0138 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0138 | 0.028 | 4 |
MnFeCoGe (mp-1018024) | 0.0138 | 0.007 | 4 |
VFeCoAs (mp-1066006) | 0.0138 | 0.221 | 4 |
MnS (mp-850100) | 0.0138 | 0.434 | 2 |
AgBr (mp-1060967) | 0.0063 | 0.222 | 2 |
NaEr3 (mp-976405) | 0.0138 | 0.320 | 2 |
RbS (mp-1057750) | 0.0135 | 0.494 | 2 |
EuTe (mp-991027) | 0.0103 | 0.246 | 2 |
Cu (mp-998890) | 0.0138 | 0.037 | 1 |
Kr (mp-974400) | 0.0138 | 0.002 | 1 |
H2 (mp-632250) | 0.0138 | 0.000 | 1 |
Ge (mp-998883) | 0.0138 | 0.339 | 1 |
U (mp-108) | 0.0138 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Au |
Final Energy/Atom-10.9172 eV |
Corrected Energy-43.6690 eV
-43.6690 eV = -43.6690 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)