Final Magnetic Moment0.925 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 / Atom0.211 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.337 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. |
Density13.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPuCo2 + Co |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 78.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 371.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 332.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 371.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 234.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 78.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 254.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 371.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 254.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 313.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 195.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 254.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 234.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 97.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 137.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 254.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 58.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 332.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 234.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 274.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 97.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 97.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 254.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 332.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 313.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 313.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 78.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 137.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 97.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 254.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 234.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 234.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 137.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 313.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 234.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 313.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 58.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 78.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 97.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 137.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 254.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 313.2 |
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 |
---|---|---|---|
TbMg2Cu9 (mp-542933) | 0.4794 | 0.000 | 3 |
CeMg2Ni9 (mp-13505) | 0.4326 | 0.000 | 3 |
HoMg2Cu9 (mp-13226) | 0.4630 | 0.000 | 3 |
YbMg2Cu9 (mp-13227) | 0.4268 | 0.000 | 3 |
DyMg2Cu9 (mp-13225) | 0.4751 | 0.000 | 3 |
PuNi3 (mp-636403) | 0.3638 | 0.000 | 2 |
CeNi3 (mp-580354) | 0.5899 | 0.000 | 2 |
UCo5 (mp-510322) | 0.4590 | 0.045 | 2 |
YbNi3 (mp-1095559) | 0.5867 | 0.000 | 2 |
ThFe3 (mp-1095695) | 0.5869 | 0.205 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Co |
Final Energy/Atom-8.6872 eV |
Corrected Energy-104.2468 eV
-104.2468 eV = -104.2468 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)