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-3.608 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density6.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmPO4 + Sm2O3 + SmBO3 |
Band Gap4.793 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 240.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 249.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 249.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 240.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 249.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 166.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 146.3 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 166.5 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 249.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 249.7 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 249.7 |
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 |
---|---|---|---|
K4Fe2O7 (mp-766643) | 0.7004 | 0.117 | 3 |
Pr7BP2O17 (mp-554964) | 0.1445 | 0.000 | 4 |
Ca5As3O12F (mp-557482) | 0.7055 | 0.000 | 4 |
Ca5Si2CO11 (mp-6796) | 0.5478 | 0.010 | 4 |
Ca5V3O12F (mp-565819) | 0.7415 | 0.000 | 4 |
Li2SmPCO7 (mp-768193) | 0.6982 | 0.099 | 5 |
Li2NdPCO7 (mp-753626) | 0.6744 | 0.104 | 5 |
BaNa3PCO7 (mp-767530) | 0.6960 | 0.046 | 5 |
Na3SrPCO7 (mp-767431) | 0.7197 | 0.010 | 5 |
Li3CaPCO7 (mp-768169) | 0.7235 | 0.081 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 B P O |
Final Energy/Atom-8.1533 eV |
Corrected Energy-928.3078 eV
-928.3078 eV = -880.5521 eV (uncorrected energy) - 47.7557 eV (MP Anion Correction)
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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)