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-1.834 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb2Cr2O7 + RbCr3O8 + O2 |
Band Gap2.028 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 110.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 182.7 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 182.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 110.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 110.7 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 110.7 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 221.4 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 110.7 |
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 |
---|---|---|---|
Na2Cr4O13 (mp-780184) | 0.6364 | 0.055 | 3 |
Na2Cr4O13 (mp-780181) | 0.6461 | 0.090 | 3 |
K2Cr3O10 (mp-504618) | 0.6431 | 0.022 | 3 |
K2Cr4O13 (mp-558086) | 0.6319 | 0.030 | 3 |
Rb2Cr4O13 (mp-617233) | 0.6064 | 0.031 | 3 |
K3Cr4PO16 (mp-683600) | 0.6031 | 0.016 | 4 |
RbSbS(O2F)2 (mp-554732) | 0.7257 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Rb_sv Cr_pv O |
Final Energy/Atom-6.3235 eV |
Corrected Energy-861.7593 eV
Uncorrected energy = -758.8233 eV
Composition-based energy adjustment (-0.687 eV/atom x 80.0 atoms) = -54.9600 eV
Composition-based energy adjustment (-1.999 eV/atom x 24.0 atoms) = -47.9760 eV
Corrected energy = -861.7593 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)