Final Magnetic Moment36.147 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.562 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.176 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. |
Density5.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSmBr3 + 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 MauguinPbcn [60] |
Hall-P 2n 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 1 0> | <0 0 1> | 160.0 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 320.0 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 320.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 213.3 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 213.3 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 266.7 |
| Te2W (mp-22693) | <1 1 0> | <0 0 1> | 106.7 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 266.7 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 266.7 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 266.7 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 213.3 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 266.7 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 266.7 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 266.7 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 213.3 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 160.0 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 213.3 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 320.0 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 266.7 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 320.0 |
| KP(HO2)2 (mp-23959) | <0 1 1> | <0 0 1> | 106.7 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 266.7 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 53.3 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 320.0 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 320.0 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 266.7 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 320.0 |
| BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 213.3 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 213.3 |
| WS2 (mp-224) | <1 0 0> | <0 0 1> | 320.0 |
| ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 320.0 |
| YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 160.0 |
| YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 160.0 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 266.7 |
| Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 213.3 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 320.0 |
| Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 320.0 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 160.0 |
| MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 266.7 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 320.0 |
| Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 213.3 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-points8 |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Br |
Final Energy/Atom-4.1618 eV |
Corrected Energy-582.6451 eV
-582.6451 eV = -582.6451 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)