Final Magnetic Moment0.000 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-0.090 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density4.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmMg3 + SmMg |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 223.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 105.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 105.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 297.5 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 223.2 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 297.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 105.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 297.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 148.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 74.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 105.2 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 257.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 210.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 223.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 297.5 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 210.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 210.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 297.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 105.2 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 128.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 223.2 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 223.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.4 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 105.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 105.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.4 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 105.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 210.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 297.5 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 210.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 297.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.4 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 105.2 |
C (mp-48) | <0 0 1> | <1 1 0> | 105.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 297.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 223.2 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 148.8 |
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 |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
CeCo2 (mp-1112) | 0.0000 | 0.000 | 2 |
ZrIr2 (mp-715) | 0.0000 | 0.078 | 2 |
YbPt2 (mp-410) | 0.0000 | 0.000 | 2 |
CeIr2 (mp-582) | 0.0000 | 0.000 | 2 |
ErRh2 (mp-1762) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Mg_pv |
Final Energy/Atom-2.7273 eV |
Corrected Energy-16.3637 eV
-16.3637 eV = -16.3637 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)