Final Magnetic Moment0.598 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-0.768 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. |
Density12.88 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | 152.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 152.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 152.6 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 152.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 152.6 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 152.6 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 152.6 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 152.6 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 152.6 |
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 |
---|---|---|---|
PrIn2Pd (mp-637427) | 0.6894 | 0.007 | 3 |
HfGa2Co (mp-21660) | 0.6958 | 0.000 | 3 |
HfGa2Ni (mp-30269) | 0.6726 | 0.000 | 3 |
Al13Os4 (mp-567929) | 0.7275 | 0.000 | 2 |
Mg9Si5 (mp-1074095) | 0.7060 | 0.253 | 2 |
Al21Pd8 (mp-1498) | 0.6868 | 0.000 | 2 |
Al21Pt8 (mp-1982) | 0.6990 | 0.000 | 2 |
Mg7Si4 (mp-1074855) | 0.7277 | 0.209 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Au |
Final Energy/Atom-4.5207 eV |
Corrected Energy-479.1942 eV
-479.1942 eV = -479.1942 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)