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-0.888 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density7.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmI3 + Sm |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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) | <0 0 1> | <1 1 0> | 126.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 225.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 126.9 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 126.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 126.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 91.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 202.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 247.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 247.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 90.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 67.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 112.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 348.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 117.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 128.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 202.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 171.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 238.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 112.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 285.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 235.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 337.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 219.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 209.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 311.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 95.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 95.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 117.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 112.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 180.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 202.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 293.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 301.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 112.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 311.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 91.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 67.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 128.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 293.2 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 222.2 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmBr (mp-972742) | 0.1591 | 0.120 | 2 |
CaZn (mp-1038915) | 0.2234 | 0.194 | 2 |
MgSb (mp-1097924) | 0.1744 | 0.227 | 2 |
LaI (mp-22860) | 0.2784 | 0.000 | 2 |
MgBi (mp-1039074) | 0.0241 | 0.156 | 2 |
Hg (mp-121) | 0.4109 | 0.027 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 I |
Final Energy/Atom-4.0086 eV |
Corrected Energy-8.0172 eV
-8.0172 eV = -8.0172 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)