Final Magnetic Moment5.008 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.854 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.207 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. |
Density12.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPuAs |
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 |
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> | <1 0 0> | 310.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 285.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 310.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 161.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 123.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 186.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 52.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 111.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 62.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 310.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 150.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 281.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 158.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 52.7 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 64.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 64.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 211.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 174.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 273.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 123.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 140.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 107.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 335.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 161.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 21.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 279.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 193.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 161.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 64.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 281.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 62.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 86.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 64.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 87.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 298.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 211.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 161.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 86.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 261.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 49.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 316.4 |
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 |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.891 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.045 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.007 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.163 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.174 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.051 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu As |
Final Energy/Atom-10.3176 eV |
Corrected Energy-20.6351 eV
-20.6351 eV = -20.6351 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)