material
Ca2V3Co2AgO12
ID:
mp-743702
DOI:
10.17188/1288062
Final Magnetic Moment0.007 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-2.183 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.156 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaV2O6 + CoAgO2 + Ca2V2O7 + CoO + Ag |
Band Gap1.917 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 MauguinI41/acd [142] |
HallI 4bw 2aw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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 |
|---|---|---|---|
| Fe5(SiO4)3 (mp-566529) | 0.3026 | 0.289 | 3 |
| Yb3Al5O12 (mp-3800) | 0.3345 | 0.036 | 3 |
| Eu3Al5O12 (mp-21757) | 0.3460 | 0.000 | 3 |
| Mn5(SiO4)3 (mp-19675) | 0.3180 | 0.079 | 3 |
| La3Al5O12 (mp-780432) | 0.3396 | 0.033 | 3 |
| Ca3Co2(SiO4)3 (mvc-3920) | 0.2149 | 0.026 | 4 |
| Na3Fe2(AsO4)3 (mp-566314) | 0.1944 | 0.000 | 4 |
| Na3Sc2V3O12 (mp-19566) | 0.1929 | 0.000 | 4 |
| Ca3Ga2(SiO4)3 (mp-14050) | 0.2223 | 0.012 | 4 |
| Ca3Cr2(SiO4)3 (mvc-13139) | 0.2217 | 0.000 | 4 |
| NaCa2V3(CuO6)2 (mp-694896) | 0.0922 | 0.046 | 5 |
| NaCa2V3(CoO6)2 (mp-743703) | 0.0907 | 0.052 | 5 |
| Ca2V3Ni2AgO12 (mp-705890) | 0.0169 | 0.061 | 5 |
| NaCa2Mg2V3O12 (mp-706239) | 0.0860 | 0.000 | 5 |
| NaCa2V3Zn2O12 (mp-706235) | 0.0977 | 0.000 | 5 |
| Ca11YAl15Cr4SiO48 (mp-743917) | 0.3100 | 0.116 | 6 |
| Ca3Y9Al18CrSiO48 (mp-744910) | 0.3295 | 0.021 | 6 |
| Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.3475 | 0.104 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv V_pv Co Ag O |
Final Energy/Atom-6.7055 eV |
Corrected Energy-605.3291 eV
-605.3291 eV = -536.4432 eV (uncorrected energy) - 35.1760 eV (MP Advanced Correction) - 33.7099 eV (MP Anion 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)