material
Sr3YRhO6
ID:
mp-18498
DOI:
10.17188/1193134
Final Magnetic Moment0.000 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-2.926 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.175 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 [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Electronic Structure
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Band Structure and Density of States
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 253.6 |
| GaAs (mp-2534) | <1 0 0> | <1 1 0> | 196.0 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 141.2 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 113.2 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 253.6 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 196.0 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 196.0 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.5 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 84.5 |
| Ag (mp-124) | <1 1 0> | <1 1 0> | 196.0 |
| Al (mp-134) | <1 0 0> | <1 1 0> | 196.0 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 84.5 |
| C (mp-66) | <1 0 0> | <0 0 1> | 253.6 |
| C (mp-66) | <1 1 0> | <0 0 1> | 253.6 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 113.2 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 253.6 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 253.6 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 113.2 |
| Ni (mp-23) | <1 1 1> | <0 0 1> | 84.5 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 253.6 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 113.2 |
| CdSe (mp-2691) | <1 1 1> | <0 0 1> | 253.6 |
| C (mp-48) | <0 0 1> | <0 0 1> | 84.5 |
| NaCl (mp-22862) | <1 0 0> | <1 1 0> | 196.0 |
| ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 196.0 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 113.2 |
| ZnO (mp-2133) | <0 0 1> | <0 0 1> | 84.5 |
| GaSb (mp-1156) | <1 1 1> | <0 0 1> | 253.6 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 169.1 |
| Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 253.6 |
| ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 253.6 |
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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Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 4.54 | -0.00 | -0.00 |
| -0.00 | 4.54 | 0.00 |
| -0.00 | 0.00 | 5.49 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 14.51 | -0.00 | -0.00 |
| -0.00 | 14.51 | 0.00 |
| -0.00 | 0.00 | 16.94 |
Polycrystalline dielectric constant
εpoly∞
4.86
|
Polycrystalline dielectric constant
εpoly
15.32
|
Refractive Index n2.20 |
Potentially ferroelectric?Unknown |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Rb4PbBr6 (mp-28564) | 0.3175 | 0.000 | 3 |
| Rb4YbI6 (mp-23347) | 0.3468 | 0.000 | 3 |
| K4CdCl6 (mp-23392) | 0.3531 | 0.000 | 3 |
| Rb4TmI6 (mp-568627) | 0.3749 | 0.068 | 3 |
| Ca3(CoO3)2 (mp-18792) | 0.1361 | 0.071 | 3 |
| Sr3GdRhO6 (mp-17355) | 0.0679 | 0.000 | 4 |
| Sr3DyRhO6 (mp-18651) | 0.0172 | 0.000 | 4 |
| Sr3HoRhO6 (mp-18652) | 0.0379 | 0.000 | 4 |
| Sr3TbRhO6 (mp-18705) | 0.0192 | 0.000 | 4 |
| Sr3ErRhO6 (mp-17149) | 0.0600 | 0.000 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Y_sv Rh_pv O |
Final Energy/Atom-6.9598 eV |
Corrected Energy-161.5433 eV
-161.5433 eV = -153.1158 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 51136
Submitted by
User remarks:
- Tristrontium yttrium rhodate
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)