Final Magnetic Moment0.301 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 / Atom0.487 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.865 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. |
Density10.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPu3Si2 + PuSi2 |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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> | <0 1 1> | 102.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 219.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 298.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 249.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 139.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 179.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 84.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 59.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 59.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 42.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 211.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 238.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 169.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 202.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 127.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 194.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 194.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 84.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 59.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 202.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 84.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 110.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 46.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 273.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 327.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 169.4 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 202.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 93.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 179.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 159.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 238.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 273.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 187.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 271.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 298.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 169.4 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 202.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 238.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 249.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 159.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 202.4 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 136.5 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 234.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 194.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 341.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 159.4 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 271.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 159.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 202.4 |
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 |
---|---|---|---|
Hf2NiP (mp-5918) | 0.4464 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.5436 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4916 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.4970 | 0.000 | 3 |
LiCaSi2 (mp-13916) | 0.7135 | 0.000 | 3 |
SrCa2In2Ge (mp-619206) | 0.5770 | 0.106 | 4 |
EuGe (mp-20712) | 0.2323 | 0.000 | 2 |
CaGe (mp-2360) | 0.2502 | 0.000 | 2 |
YSi (mp-9972) | 0.2619 | 0.000 | 2 |
DySi (mp-2620) | 0.2577 | 0.000 | 2 |
HoSi (mp-12899) | 0.2652 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Si |
Final Energy/Atom-9.3583 eV |
Corrected Energy-74.8667 eV
-74.8667 eV = -74.8667 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)