Final Magnetic Moment5.557 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-0.383 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. |
Density9.60 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*
|
SubclassificationES†
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Crossing TypeLine
|
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> | <0 0 1> | 98.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 229.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 295.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 360.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 163.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 229.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 229.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 163.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 229.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 295.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 295.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 295.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 295.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 360.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 229.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 163.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 262.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 229.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 360.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 229.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 98.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 295.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 295.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 163.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 229.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 32.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 163.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 98.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 295.1 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 131.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 163.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 131.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 32.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 360.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 262.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 262.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 262.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 295.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 327.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 360.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 229.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YEr4Al15 (mp-979428) | 0.2025 | 0.004 | 3 |
NaMg6Mo (mp-1098241) | 0.2184 | 0.235 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.7110 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.6554 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.5864 | 0.193 | 4 |
HoAl3 (mp-898) | 0.1926 | 0.002 | 2 |
DyAl3 (mp-569981) | 0.1731 | 0.001 | 2 |
PuAl3 (mp-542177) | 0.1868 | 0.000 | 2 |
ErAl3 (mp-862656) | 0.1887 | 0.004 | 2 |
Hg (mp-975272) | 0.6491 | 0.001 | 1 |
Tl (mp-972351) | 0.5696 | 0.000 | 1 |
Hg (mp-569360) | 0.5791 | 0.001 | 1 |
Eu (mp-1057315) | 0.6638 | 0.000 | 1 |
Pr (mp-1009594) | 0.6786 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Ga_d |
Final Energy/Atom-6.2213 eV |
Corrected Energy-99.5416 eV
-99.5416 eV = -99.5416 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)