Final Magnetic Moment0.003 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-1.366 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. |
Density7.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.007 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 MauguinC2/c [15] |
Hall-C 2yc |
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 0> | <0 0 1> | 247.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 123.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 247.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 180.7 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 180.7 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 180.7 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 247.7 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 247.7 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 123.8 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 247.7 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 247.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 180.7 |
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 |
---|---|---|---|
Ba3(BrO)2 (mp-779533) | 0.6282 | 0.047 | 3 |
Rb2Cd3Te4 (mp-29901) | 0.6517 | 0.000 | 3 |
Pb13(Cl3O5)2 (mp-561236) | 0.1851 | 0.000 | 3 |
Ba3(ClO)2 (mp-756978) | 0.6359 | 0.074 | 3 |
Pb3(IO)2 (mp-619661) | 0.4787 | 0.000 | 3 |
NaCe4I7N2 (mp-646565) | 0.6785 | 0.000 | 4 |
NaLa4I7N2 (mp-569580) | 0.6517 | 0.000 | 4 |
K3Ta2Ag3S8 (mp-573202) | 0.6727 | 0.000 | 4 |
NaPr4I7N2 (mp-570548) | 0.6756 | 0.000 | 4 |
K2Li2FeO4 (mp-25751) | 0.6731 | 0.226 | 4 |
CuAs2Pb8Cl5O9 (mp-653930) | 0.5696 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d Br O |
Final Energy/Atom-4.8327 eV |
Corrected Energy-294.0392 eV
Uncorrected energy = -280.2992 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -294.0392 eV
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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)