Final Magnetic Moment0.010 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-0.031 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density1.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr6Mg23 + Mg |
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/mmc [194] |
Hall-P 6c 2c |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 286.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 144.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 286.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 286.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 286.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 286.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 108.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 286.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 286.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 95.6 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 144.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 286.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 95.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 95.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 108.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 286.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 191.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 108.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 286.9 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 144.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 144.5 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 187.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 286.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 108.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 144.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 286.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 108.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 108.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 187.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 108.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 286.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 108.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 286.9 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 95.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 108.4 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 144.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 286.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 216.7 |
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 |
---|---|---|---|
Y(Mn2Fe)4 (mp-982188) | 0.7046 | 0.019 | 3 |
Ce(Al5Ru)2 (mp-31364) | 0.6561 | 0.000 | 3 |
U(Al5Fe)2 (mp-20548) | 0.7116 | 0.000 | 3 |
Th(Al5Fe)2 (mp-568030) | 0.6685 | 0.000 | 3 |
Ce2(Al5Ru)3 (mp-567554) | 0.6761 | 0.000 | 3 |
Er2Ni17 (mp-30608) | 0.1526 | 0.025 | 2 |
Pu2Ni17 (mp-567327) | 0.1682 | 0.041 | 2 |
La2Mg17 (mp-30752) | 0.1904 | 0.002 | 2 |
Tb2Ni17 (mp-569945) | 0.1723 | 0.006 | 2 |
Tm2Ni17 (mp-11527) | 0.1557 | 0.004 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Mg_pv |
Final Energy/Atom-1.6381 eV |
Corrected Energy-62.2471 eV
-62.2471 eV = -62.2471 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)