material
Ca3Si3(NiO6)2
ID:
mvc-3927
DOI:
10.17188/1320769
Final Magnetic Moment8.086 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-2.735 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + CaSiO3 + O2 |
Band Gap0.078 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 MauguinIa3d [230] |
Hall-I 4bd 2c 3 |
Point Groupm3m |
Crystal Systemcubic |
X-Ray Diffraction
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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 |
|---|---|---|---|
| Fe5(SiO4)3 (mp-566529) | 0.1667 | 0.041 | 3 |
| Y3Al5O12 (mp-3050) | 0.3466 | 0.000 | 3 |
| Mn5(SiO4)3 (mp-19675) | 0.1667 | 0.075 | 3 |
| Tb3Al5O12 (mp-14387) | 0.3456 | 0.000 | 3 |
| Dy3Al5O12 (mp-772195) | 0.3451 | 0.000 | 3 |
| Ca3Fe2(SiO4)3 (mvc-14977) | 0.0353 | 0.000 | 4 |
| Ca3Cu2(SiO4)3 (mvc-3648) | 0.0310 | 0.093 | 4 |
| Ca3V2(SiO4)3 (mvc-3906) | 0.0384 | 0.031 | 4 |
| Ca3Fe2(SiO4)3 (mp-19535) | 0.0346 | 0.000 | 4 |
| Ca3Mn2(SiO4)3 (mvc-11962) | 0.0123 | 0.048 | 4 |
| NaCa2V3(CoO6)2 (mp-743703) | 0.1983 | 0.000 | 5 |
| NaMn2V3(PbO6)2 (mp-706292) | 0.1491 | 0.000 | 5 |
| NaCa2Mg2(AsO4)3 (mp-677573) | 0.1589 | 0.000 | 5 |
| NaCa2Mg2V3O12 (mp-706239) | 0.1848 | 0.000 | 5 |
| NaCa2V3Zn2O12 (mp-706235) | 0.1882 | 0.000 | 5 |
| Ca11YAl15Cr4SiO48 (mp-743917) | 0.3878 | 0.101 | 6 |
| Ca3Y9Al18CrSiO48 (mp-744910) | 0.4145 | 0.022 | 6 |
| Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4258 | 0.050 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Si Ni_pv O |
Final Energy/Atom-6.7536 eV |
Corrected Energy-591.3103 eV
-591.3103 eV = -540.2884 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 17.3120 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)