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-1.381 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.917 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 268.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 268.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 268.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 89.4 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 178.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 89.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 89.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 268.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 268.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 89.4 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 268.1 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 268.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 178.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 268.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 178.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 268.1 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 89.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 268.1 |
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 |
---|---|---|---|
Nd10US16 (mp-685926) | 0.2040 | 0.037 | 3 |
Pr10US16 (mp-675336) | 0.1914 | 0.037 | 3 |
Ce10US16 (mp-676880) | 0.1760 | 0.027 | 3 |
La10US16 (mp-675741) | 0.1882 | 0.042 | 3 |
La6YbSe10 (mp-530910) | 0.2463 | 0.000 | 3 |
La2Te3 (mp-32755) | 0.0642 | 0.000 | 2 |
Ce2Se3 (mp-32578) | 0.0954 | 0.000 | 2 |
Pr2Te3 (mp-32581) | 0.0579 | 0.000 | 2 |
Ce2Te3 (mp-32838) | 0.0784 | 0.020 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Te |
Final Energy/Atom-5.1544 eV |
Corrected Energy-206.1766 eV
-206.1766 eV = -206.1766 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)