material
Mg13Ir3
ID:
mp-16860
DOI:
10.17188/1192210
Final Magnetic Moment0.002 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-0.256 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg3Ir + Mg |
Band Gap0.000 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 ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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
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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 | elastic energy [meV] | MCIA† [Å2] |
|---|---|---|---|---|
| C (mp-48) | <1 1 1> | <1 0 0> | 0.174 | 136.8 |
Elasticity
Visualize with ELATE
Stiffness Tensor Cij (GPa) |
|||||
|---|---|---|---|---|---|
| 99 | 39 | 42 | 2 | 0 | 0 |
| 39 | 99 | 42 | -2 | 0 | 0 |
| 42 | 42 | 98 | 0 | 0 | 0 |
| 2 | -2 | 0 | 27 | 0 | 0 |
| 0 | 0 | 0 | 0 | 27 | 2 |
| 0 | 0 | 0 | 0 | 2 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
|---|---|---|---|---|---|
| 13.3 | -3.5 | -4.2 | -1.5 | 0 | 0 |
| -3.5 | 13.3 | -4.2 | 1.5 | 0 | 0 |
| -4.2 | -4.2 | 13.7 | 0 | 0 | 0 |
| -1.5 | 1.5 | 0 | 38 | 0 | 0 |
| 0 | 0 | 0 | 0 | 38 | -2.9 |
| 0 | 0 | 0 | 0 | -2.9 | 33.6 |
Shear Modulus GV28 GPa |
Bulk Modulus KV60 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR60 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH60 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.30 |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
Calculation Summary
Elasticity
MethodologyStructure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ir |
Final Energy/Atom-3.2135 eV |
Corrected Energy-102.8315 eV
-102.8315 eV = -102.8315 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 413721
Submitted by
User remarks:
- Iridium Magnesium (3/13)
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)