Final Magnetic Moment5.470 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 / Atom-0.291 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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*
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SubclassificationESFD†
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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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 97.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 135.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 291.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 356.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 162.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 227.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 291.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 129.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 291.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 291.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 263.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 291.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 356.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 162.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 97.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 259.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 227.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 356.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 227.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 97.3 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 291.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 291.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 32.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 162.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 97.3 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 291.9 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 129.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 162.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 129.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 32.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 227.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 162.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 259.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 291.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 324.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 227.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 259.5 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 259.5 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 259.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 227.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.5710 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5188 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4657 | 0.193 | 4 |
PuGa3 (mp-22327) | 0.1868 | 0.000 | 2 |
TaCo3 (mp-7851) | 0.2034 | 0.000 | 2 |
HfNi3 (mp-12174) | 0.1869 | 0.000 | 2 |
Ca5Mg (mp-1094906) | 0.2014 | 0.041 | 2 |
HfNi3 (mp-7285) | 0.1713 | 0.002 | 2 |
Hg (mp-975272) | 0.5586 | 0.001 | 1 |
Tl (mp-972351) | 0.4503 | 0.000 | 1 |
Hg (mp-569360) | 0.4877 | 0.001 | 1 |
Eu (mp-1057315) | 0.5529 | 0.000 | 1 |
Pr (mp-1009594) | 0.5577 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Al |
Final Energy/Atom-6.6672 eV |
Corrected Energy-80.0064 eV
-80.0064 eV = -80.0064 eV (uncorrected energy)
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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)