material
Al9Ir2
ID:
mp-12003
DOI:
10.17188/1188500
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 OrderingUnknown |
Formation Energy / Atom-0.515 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. |
Density5.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
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.
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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) | <0 0 1> | <0 0 1> | 207.0 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.6 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.4 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 56.7 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.0 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 283.7 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 280.1 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 280.1 |
| AlN (mp-661) | <1 0 1> | <1 1 0> | 159.5 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 336.1 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.4 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 289.8 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 159.5 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 280.1 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 67.3 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.6 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 336.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.8 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 219.3 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 331.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 331.2 |
| CdS (mp-672) | <0 0 1> | <0 1 0> | 168.0 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 207.0 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.8 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 219.3 |
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 269.0 |
| Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 67.3 |
| Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 175.1 |
| Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 201.8 |
| Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 201.8 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 67.3 |
| YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 168.0 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 239.2 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.4 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 207.0 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 227.0 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 289.8 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 124.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 336.1 |
| Ag (mp-124) | <1 0 0> | <0 1 0> | 224.1 |
| Ag (mp-124) | <1 1 0> | <1 1 -1> | 175.1 |
| Ag (mp-124) | <1 1 1> | <1 0 0> | 340.4 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 224.1 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 248.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 207.0 |
| GaSe (mp-1943) | <1 1 0> | <1 0 0> | 113.5 |
| BN (mp-984) | <1 0 1> | <1 1 1> | 184.2 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 168.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 168.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 280.1 |
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 |
|---|---|---|---|
| Ga9Rh2 (mp-31312) | 0.5656 | 0.000 | 2 |
| Ga9Ir2 (mp-31311) | 0.5669 | 0.000 | 2 |
| Al9Co2 (mp-16488) | 0.2864 | 0.000 | 2 |
| Mg13Ir3 (mp-16860) | 0.4315 | 0.012 | 2 |
| Al9Rh2 (mp-1645) | 0.0815 | 0.000 | 2 |
| CaIn4Rh (mp-21220) | 0.6795 | 0.000 | 3 |
| YbIn4Rh (mp-672274) | 0.6587 | 0.008 | 3 |
| Al7CoCu2 (mp-17856) | 0.6660 | 0.003 | 3 |
| Mn6Al31Ni2 (mp-30179) | 0.6519 | 0.030 | 3 |
| Al7FeCu2 (mp-4689) | 0.6567 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: Al Ir |
Final Energy/Atom-5.1936 eV |
Corrected Energy-114.2585 eV
-114.2585 eV = -114.2585 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 608238
- 414302
Submitted by
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)