Final Magnetic Moment0.928 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-0.534 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. |
Density4.86 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 MauguinP63/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
KCl (mp-23193) | <1 1 0> | <1 0 0> | 118.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 118.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 118.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 118.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 149.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 237.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 118.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 237.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 237.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 237.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 118.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 149.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y(Al5Fe)2 (mp-16744) | 0.5249 | 0.000 | 3 |
Yb(Al5Fe)2 (mp-12789) | 0.5521 | 0.000 | 3 |
Ce(Al5Ru)2 (mp-31364) | 0.5359 | 0.000 | 3 |
U(Al5Fe)2 (mp-20548) | 0.5593 | 0.000 | 3 |
Th(Al5Fe)2 (mp-568030) | 0.5393 | 0.000 | 3 |
CeZn11 (mp-640370) | 0.6598 | 0.000 | 2 |
BaCd11 (mp-31216) | 0.7125 | 0.000 | 2 |
Pu2Ni17 (mp-567327) | 0.7027 | 0.041 | 2 |
La2Mg17 (mp-30752) | 0.6983 | 0.002 | 2 |
Sr2Mg17 (mp-1116) | 0.6761 | 0.007 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Al Ru_pv |
Final Energy/Atom-5.3277 eV |
Corrected Energy-426.2153 eV
-426.2153 eV = -426.2153 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)