material
IrN
ID:
mp-1009015
DOI:
10.17188/1325184
Final Magnetic Moment-0.000 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 / Atom1.340 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.340 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. |
Density15.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToIr + N2 |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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
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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] |
|---|---|---|---|
| C (mp-48) | <0 0 1> | <0 0 1> | 20.5 |
| C (mp-48) | <1 0 0> | <0 0 1> | 75.2 |
| C (mp-48) | <1 0 1> | <1 1 0> | 77.2 |
| C (mp-48) | <1 1 0> | <1 0 0> | 133.8 |
| C (mp-48) | <1 1 1> | <1 0 0> | 133.8 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 171.0 |
| LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 294.0 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 224.7 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 196.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 213.5 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 212.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.7 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 102.6 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.3 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.7 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 44.9 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 146.1 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 196.2 |
| InAs (mp-20305) | <1 1 0> | <1 0 1> | 213.5 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 191.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.5 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 44.9 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 56.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.1 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 67.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.4 |
| InP (mp-20351) | <1 0 0> | <1 0 1> | 213.5 |
| InP (mp-20351) | <1 1 0> | <1 0 1> | 191.0 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 61.5 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 154.4 |
| Te2W (mp-22693) | <0 1 0> | <1 1 1> | 168.9 |
| Te2W (mp-22693) | <0 1 1> | <1 1 1> | 118.2 |
| Te2W (mp-22693) | <1 0 0> | <1 0 1> | 280.9 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 205.1 |
| Te2W (mp-22693) | <1 1 0> | <0 0 1> | 225.7 |
| Te2W (mp-22693) | <1 1 1> | <0 0 1> | 239.3 |
| CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 115.9 |
| CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 102.6 |
| CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 200.8 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 129.9 |
| CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 303.2 |
| CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 169.4 |
| CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 212.0 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 258.6 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 178.3 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 212.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 61.5 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 62.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 88.9 |
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 |
|---|---|---|---|
| TcB (mp-1002188) | 0.3413 | 0.103 | 2 |
| SmI (mp-978679) | 0.3272 | 0.049 | 2 |
| ReN (mp-1009646) | 0.1445 | 0.609 | 2 |
| ZrTe (mp-1539) | 0.3223 | 0.000 | 2 |
| SiMo (mp-972845) | 0.0153 | 0.142 | 2 |
| NaNbSe2 (mp-7939) | 0.5923 | 0.000 | 3 |
| NaNbS2 (mp-7937) | 0.6087 | 0.000 | 3 |
| Hg (mp-121) | 0.6724 | 0.024 | 1 |
| Li (mp-604313) | 0.7325 | 0.282 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points105 |
U Values-- |
PseudopotentialsVASP PAW: Ir N |
Final Energy/Atom-7.0692 eV |
Corrected Energy-14.1385 eV
-14.1385 eV = -14.1385 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
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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)