Final Magnetic Moment2.000 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-1.206 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.244 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 251.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 121.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 251.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 121.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 251.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 251.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 243.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 121.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 121.9 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 243.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 243.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 251.7 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 251.7 |
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 |
---|---|---|---|
CaLaI5 (mp-755779) | 0.7351 | 0.073 | 3 |
Hg(NCl)2 (mp-1068583) | 0.6566 | 1.972 | 3 |
Cd(NCl)2 (mp-1070147) | 0.6781 | 1.982 | 3 |
ZrFeCl6 (mp-28208) | 0.5564 | 0.010 | 3 |
HfFeCl6 (mp-28220) | 0.6016 | 0.006 | 3 |
LiSmAlF6 (mp-8315) | 0.7299 | 0.248 | 4 |
RbPbIO6 (mp-616564) | 0.5797 | 0.000 | 4 |
RbGeIO6 (mp-549697) | 0.6239 | 0.000 | 4 |
RbSnIO6 (mp-554199) | 0.5499 | 0.000 | 4 |
KNiIO6 (mp-557733) | 0.6204 | 0.000 | 4 |
BiI4 (mp-950217) | 0.4365 | 0.123 | 2 |
BiBr3 (mp-752602) | 0.4558 | 0.000 | 2 |
YBr3 (mp-754815) | 0.5101 | 0.000 | 2 |
BiBr3 (mp-568301) | 0.5171 | 0.002 | 2 |
CrCl3 (mp-569890) | 0.4903 | 0.001 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv U I |
Final Energy/Atom-4.0001 eV |
Corrected Energy-64.0010 eV
-64.0010 eV = -64.0010 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)