material
Ca11Cr7O28
ID:
mp-694886
DOI:
10.17188/1284703
Final Magnetic Moment7.999 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-2.668 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa5Cr3O12 + Ca5Cr3O13 + CaCr2O4 |
Band Gap0.854 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
Elasticity
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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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| La2SiO5 (mp-752717) | 0.6618 | 0.008 | 3 |
| K2RuO4 (mp-17789) | 0.6184 | 0.000 | 3 |
| Ca3(AsO4)2 (mp-530449) | 0.6036 | 0.000 | 3 |
| Ca3(PO4)2 (mp-531132) | 0.6488 | 0.005 | 3 |
| Ge(PbS2)2 (mp-531296) | 0.6426 | 0.011 | 3 |
| Ca9Mn(PO4)7 (mp-851044) | 0.5750 | 0.000 | 4 |
| Ca9In(PO4)7 (mp-555661) | 0.5242 | 0.000 | 4 |
| KCa10(PO4)7 (mp-6813) | 0.5734 | 0.000 | 4 |
| Sr9YbV7O28 (mp-566140) | 0.5678 | 0.000 | 4 |
| CsCa10(PO4)7 (mp-1019714) | 0.5692 | 0.000 | 4 |
| NaCa9Co(PO4)7 (mp-699583) | 0.6067 | 0.005 | 5 |
| Ca8V7ZnBiO28 (mp-743771) | 0.5545 | 0.000 | 5 |
| KCa9Mn(PO4)7 (mp-566697) | 0.5883 | 0.000 | 5 |
| SrCaTi(PO4)2 (mvc-2770) | 0.5953 | 0.153 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Ca_sv Cr_pv O |
Final Energy/Atom-6.8839 eV |
Corrected Energy-700.8295 eV
-700.8295 eV = -633.3193 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction) - 28.1820 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)