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-1.766 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5CNO3 + U3O8 + K4UC3O11 + CS14 + H2O + CO2 + C |
Band Gap1.680 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] |
---|---|---|---|
CdS (mp-672) | <1 0 0> | <1 0 -1> | 172.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 175.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 133.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 195.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 133.9 |
GaTe (mp-542812) | <0 1 0> | <0 1 1> | 195.9 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 133.9 |
GaTe (mp-542812) | <1 1 0> | <0 1 1> | 195.9 |
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 |
---|---|---|---|
BaB2H10O9 (mp-720267) | 0.7448 | 0.391 | 4 |
CaH3NO5 (mp-722900) | 0.6245 | 0.000 | 4 |
KU2H5C4O15 (mp-554037) | 0.5522 | 0.049 | 5 |
K4ZrH10C8O21 (mp-706605) | 0.4764 | 0.206 | 5 |
RbU2H5C4O15 (mp-605406) | 0.6008 | 0.055 | 5 |
K3VH2(CO5)2 (mp-565833) | 0.6059 | 0.172 | 5 |
Rb4CeH12C3O17 (mp-605125) | 0.6741 | 0.562 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv U H C S N O |
Final Energy/Atom-6.6602 eV |
Corrected Energy-836.9546 eV
Uncorrected energy = -799.2186 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 52.0 atoms) = -35.7240 eV
Corrected energy = -836.9546 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)