Final Magnetic Moment0.026 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.582 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. |
Density8.24 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 MauguinI43d [220] |
HallI 4bd 2c 3 |
Point Group43m |
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> | 249.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 117.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 249.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 235.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 117.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 249.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 249.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 83.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 117.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 235.5 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 249.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 166.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 166.5 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 249.8 |
Fe2O3 (mp-24972) | <1 1 1> | <1 0 0> | 249.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 83.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 83.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 117.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 235.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 249.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 117.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 166.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 166.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 117.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 166.5 |
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 |
---|---|---|---|
Li12Mg3Si4 (mp-8331) | 0.2997 | 0.009 | 3 |
Li12Al3Si4 (mp-14378) | 0.3108 | 0.094 | 3 |
Sc5(In2Rh)2 (mp-18645) | 0.7202 | 0.000 | 3 |
NiGePt2 (mp-29752) | 0.7433 | 0.000 | 3 |
Li15Ge4 (mp-1777) | 0.2831 | 0.000 | 2 |
Na15Pb4 (mp-21895) | 0.3308 | 0.000 | 2 |
Li15Au4 (mp-567395) | 0.3086 | 0.000 | 2 |
Li15Si4 (mp-569849) | 0.2801 | 0.003 | 2 |
Na15Sn4 (mp-30794) | 0.3342 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th H |
Final Energy/Atom-4.7004 eV |
Corrected Energy-178.6163 eV
-178.6163 eV = -178.6163 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)