Final Magnetic Moment0.002 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-0.225 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. |
Density16.75 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 MauguinI43m [217] |
HallI 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 285.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 190.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 190.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 285.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 285.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 285.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 285.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 285.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 285.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 165.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 165.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 285.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 165.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 285.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 285.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 190.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 190.6 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 134.8 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 165.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 285.9 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 134.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 190.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 95.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 190.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 190.6 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 285.9 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 134.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 190.6 |
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 |
---|---|---|---|
La(Mg4Al3)4 (mp-972924) | 0.2393 | 0.069 | 3 |
Yb(Mg4Al3)4 (mp-865880) | 0.3835 | 0.054 | 3 |
Nd(Mg4Al3)4 (mp-975395) | 0.2894 | 0.065 | 3 |
Y(Mg4Al3)4 (mp-971834) | 0.3676 | 0.064 | 3 |
Sm(Mg4Al3)4 (mp-972591) | 0.3255 | 0.067 | 3 |
Dy5Mg24 (mp-672670) | 0.2354 | 0.020 | 2 |
K5Pb24 (mp-21613) | 0.2621 | 0.001 | 2 |
Zr5Re24 (mp-1374) | 0.1369 | 0.000 | 2 |
Hf5Re24 (mp-567490) | 0.1447 | 0.000 | 2 |
Ti5Re24 (mp-518) | 0.1960 | 0.000 | 2 |
Mn (mp-35) | 0.3545 | 0.000 | 1 |
Hg (mp-864900) | 0.4997 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Re_pv |
Final Energy/Atom-11.6153 eV |
Corrected Energy-336.8444 eV
-336.8444 eV = -336.8444 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)