material
SrZrO3
ID:
mp-1080575
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-3.666 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. |
Density5.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrZrO3 |
Band Gap3.469 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Electronic Structure
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%)
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 |
|---|---|---|---|
| SrSnO3 (mp-12866) | 0.1198 | 0.006 | 3 |
| BaTbO3 (mp-5735) | 0.0868 | 0.089 | 3 |
| LaGaO3 (mp-556983) | 0.1189 | 0.038 | 3 |
| CaTiO3 (mp-556003) | 0.0330 | 0.011 | 3 |
| BaCeO3 (mp-3316) | 0.0971 | 0.001 | 3 |
| CaLaMn2O6 (mp-25765) | 0.3014 | 0.109 | 4 |
| YSb(PbO3)2 (mp-1078392) | 0.3155 | 0.022 | 4 |
| Sr2TaInO6 (mp-1078748) | 0.2083 | 0.000 | 4 |
| Sr2GdRuO6 (mp-1080787) | 0.2945 | 0.000 | 4 |
| Ca2CrWO6 (mvc-16529) | 0.3032 | 0.034 | 4 |
| Pb3O4 (mp-636813) | 0.7380 | 0.038 | 2 |
| NaLa2Ti2MnO9 (mp-694960) | 0.3536 | 0.136 | 5 |
| NaNd3Ti3MnO12 (mp-694881) | 0.3312 | 0.152 | 5 |
| Na5Ce3Ti6Nb2O24 (mp-691045) | 0.2625 | 0.000 | 5 |
| SrLiPrTeO6 (mp-39144) | 0.3148 | 0.023 | 5 |
| CaLaMnFeO6 (mp-41963) | 0.3620 | 0.057 | 5 |
Synthesis Descriptions
Explore more synthesis descriptions for materials of composition SrZrO3.
Text computed by synthesisproject.org.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Zr_sv O |
Final Energy/Atom-8.2605 eV |
Corrected Energy-86.8184 eV
-86.8184 eV = -82.6047 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 188453
Submitted by
User remarks:
- Strontium zirconate
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)