material
Ca2CoRhO6
ID:
mvc-13129
DOI:
10.17188/1318742
Final Magnetic Moment8.000 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-1.958 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density4.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Co3O8 + CaRhO3 + CaO |
Band Gap0.329 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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%)
X-Ray Absorption Spectra
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 251.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 293.5 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 251.9 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 251.9 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 234.5 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 106.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 117.3 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.9 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 227.0 |
| GaN (mp-804) | <1 1 0> | <1 0 -1> | 293.5 |
| GaN (mp-804) | <1 1 1> | <0 1 0> | 283.7 |
| SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 244.8 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 84.0 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 58.6 |
| KCl (mp-23193) | <1 1 1> | <1 0 0> | 293.1 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 283.7 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 117.3 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 234.5 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 175.9 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 293.1 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 234.5 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 195.7 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 84.0 |
| TePb (mp-19717) | <1 1 1> | <1 0 0> | 293.1 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 175.9 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 293.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 175.9 |
| BN (mp-984) | <0 0 1> | <0 1 1> | 202.7 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 283.7 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 170.2 |
| LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 293.1 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 293.5 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 251.9 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 175.9 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 195.7 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 293.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 175.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 234.5 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 175.9 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 251.9 |
| CdTe (mp-406) | <1 1 1> | <1 0 0> | 293.1 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 283.7 |
| SiC (mp-7631) | <1 0 0> | <1 0 0> | 293.1 |
| SiC (mp-7631) | <1 0 1> | <1 0 0> | 234.5 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 293.5 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 251.9 |
| LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 251.9 |
| MgO (mp-1265) | <1 1 0> | <1 0 0> | 234.5 |
| C (mp-66) | <1 1 0> | <0 1 0> | 340.5 |
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 |
|---|---|---|---|
| NbTe5Pd (mp-28616) | 0.6250 | 0.000 | 3 |
| TlCdI3 (mp-27252) | 0.6633 | 0.017 | 3 |
| SrZrSe3 (mp-541570) | 0.6811 | 0.028 | 3 |
| Sr4Cr3O9 (mp-566516) | 0.6074 | 0.039 | 3 |
| TaTe5Pt (mp-14815) | 0.6477 | 0.000 | 3 |
| Ca5Sc2(CoO6)2 (mvc-13126) | 0.4510 | 0.038 | 4 |
| Ca5Mn2(NiO6)2 (mvc-13112) | 0.3789 | 0.091 | 4 |
| Ca2MnNiO6 (mvc-10906) | 0.4639 | 0.171 | 4 |
| Ca2FeRhO6 (mvc-14247) | 0.2788 | 0.124 | 4 |
| Ca3Co2(RhO6)2 (mvc-14984) | 0.5076 | 0.206 | 4 |
| Na3HoTi2Nb2O12 (mp-676988) | 0.7397 | 0.011 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Co Rh_pv O |
Final Energy/Atom-6.1617 eV |
Corrected Energy-135.4097 eV
-135.4097 eV = -123.2342 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.7480 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)