material
In2Ir
ID:
mp-22812
DOI:
10.17188/1198998
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 OrderingNon-magnetic |
Formation Energy / Atom-0.170 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. |
Density11.36 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
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 1 0> | <0 0 1> | 54.0 |
| AlN (mp-661) | <1 1 1> | <0 1 1> | 112.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 215.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 215.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 215.9 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.0 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 215.9 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 323.9 |
| TePb (mp-19717) | <1 1 1> | <0 1 0> | 297.4 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 269.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 323.9 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.9 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 297.4 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 269.9 |
| MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 112.9 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 269.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 108.0 |
| CdTe (mp-406) | <1 1 1> | <0 1 0> | 297.4 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 54.0 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 323.9 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.9 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 215.9 |
| SiC (mp-7631) | <0 0 1> | <0 1 0> | 99.1 |
| SiC (mp-7631) | <1 1 1> | <0 0 1> | 161.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 269.9 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 189.8 |
| YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 161.9 |
| C (mp-66) | <1 0 0> | <0 0 1> | 215.9 |
| GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 215.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 215.9 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 161.9 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 269.9 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 215.9 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 54.0 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 269.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 54.0 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 225.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 323.9 |
| InSb (mp-20012) | <1 1 1> | <0 1 0> | 297.4 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 161.9 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 323.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 323.9 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 323.9 |
| C (mp-66) | <1 1 0> | <1 0 0> | 181.9 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 215.9 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 215.9 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 54.0 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 269.9 |
| Mg (mp-153) | <1 1 0> | <0 1 0> | 198.3 |
| Mg (mp-153) | <1 1 1> | <0 0 1> | 215.9 |
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 |
|---|---|---|---|
| TiSnSb (mp-7126) | 0.3734 | 0.000 | 3 |
| Nb4CoP (mp-21447) | 0.3970 | 0.043 | 3 |
| Nb4SiNi (mp-22396) | 0.4006 | 0.009 | 3 |
| Ta4FeP (mp-22444) | 0.3913 | 0.039 | 3 |
| Nb4CoSi (mp-10003) | 0.4134 | 0.019 | 3 |
| In2Co (mp-20296) | 0.2980 | 0.047 | 2 |
| VSn2 (mp-20887) | 0.2941 | 0.000 | 2 |
| Mg2Cu (mp-865014) | 0.3130 | 0.009 | 2 |
| Zr2Co (mp-628) | 0.2975 | 0.000 | 2 |
| NbSn2 (mp-1046) | 0.3051 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Ir |
Final Energy/Atom-4.9410 eV |
Corrected Energy-59.2922 eV
-59.2922 eV = -59.2922 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 410969
- 639818
Submitted by
User remarks:
- Iridium indium (1/2)
- High pressure experimental phase
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)