Final Magnetic Moment0.001 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-0.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmB6 + B |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 284.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 241.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 295.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 284.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 161.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 241.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 161.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 241.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 295.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 284.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 197.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 227.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 241.5 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 295.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 161.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 170.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 284.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 284.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 241.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 227.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 227.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 284.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 341.5 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 295.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 113.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 284.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 170.8 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 295.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 227.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 227.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 113.8 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 284.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 284.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 161.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 170.8 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 241.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 227.7 |
Si (mp-149) | <1 0 0> | <1 1 1> | 295.8 |
Si (mp-149) | <1 1 0> | <1 0 0> | 284.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 227.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 161.0 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 295.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 56.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 284.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 80.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 98.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 56.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 80.5 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 98.6 |
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 |
---|---|---|---|
YB12 (mp-7817) | 0.0084 | 0.000 | 2 |
ThB12 (mp-12570) | 0.0000 | 0.010 | 2 |
GdB12 (mp-1006223) | 0.0017 | 0.004 | 2 |
NdB12 (mp-1004756) | 0.0091 | 0.050 | 2 |
EuB12 (mp-1096955) | 0.0060 | 0.102 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 B |
Final Energy/Atom-6.7561 eV |
Corrected Energy-87.8294 eV
-87.8294 eV = -87.8294 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)