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-2.012 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToYBr3 + BaBr2 |
Band Gap3.777 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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <0 0 1> | 172.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 172.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 172.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 172.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 172.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 172.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 172.6 |
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 |
---|---|---|---|
Hg2TeO5 (mp-5363) | 0.5057 | 0.020 | 3 |
Ag4TeO5 (mp-554357) | 0.5504 | 0.000 | 3 |
Ag2TeO4 (mp-558768) | 0.5327 | 0.000 | 3 |
Ba3Y2Cl12 (mp-768957) | 0.2163 | 0.067 | 3 |
Ba3(YI6)2 (mp-776579) | 0.4573 | 0.078 | 3 |
DyCu(WO4)2 (mp-505168) | 0.6245 | 0.035 | 4 |
CuBi(WO4)2 (mp-565192) | 0.5895 | 0.040 | 4 |
NdCu(WO4)2 (mp-504997) | 0.5981 | 0.033 | 4 |
YCo(WO4)2 (mvc-587) | 0.5570 | 0.125 | 4 |
CuBi(WO4)2 (mp-615173) | 0.5922 | 0.052 | 4 |
SnF3 (mvc-14464) | 0.7271 | 0.098 | 2 |
SbO2 (mp-560098) | 0.7298 | 0.001 | 2 |
SbO2 (mp-230) | 0.7475 | 0.000 | 2 |
TiMnH12(OF)6 (mp-867077) | 0.7256 | 0.008 | 5 |
Hg12SbBr(ClO3)2 (mp-642625) | 0.7418 | 0.032 | 5 |
KMnH2OF4 (mp-541666) | 0.7428 | 0.013 | 5 |
LaZnFeCuO6 (mvc-9037) | 0.7131 | 0.115 | 5 |
AlH2PbO2F3 (mp-643387) | 0.6997 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Y_sv Br |
Final Energy/Atom-4.2671 eV |
Corrected Energy-290.1656 eV
-290.1656 eV = -290.1656 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)