Tags: Iridium(IV) oxide (1/2)

Material Details

Final Magnetic Moment
0.326 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Formation Energy / Atom
-1.175 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.096 eV

The 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.

12.33 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Pa3 [205]
-P 2ac 2ab 3
Point Group
Crystal System

Electronic Structure

Topological data for ICSD ID 251567 from Topological Materials Database
Topological Classification
Crossing Type
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

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  • 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%)


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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAsO3 (mp-9657) 0.5964 0.000 3
BaSr2I6 (mp-752439) 0.6162 0.027 3
TlCoO3 (mp-770150) 0.6196 0.054 3
CuAsO3 (mp-776320) 0.5681 0.092 3
ZnSiO3 (mp-1020623) 0.5779 0.148 3
LiMnOF2 (mp-765319) 0.6718 0.107 4
LiV2OF5 (mp-765917) 0.7067 0.211 4
Li2TiTeO6 (mp-756117) 0.6924 0.000 4
Na2GeTeO6 (mp-10340) 0.6866 0.000 4
Zn2MoWO6 (mvc-16352) 0.6901 0.028 4
SiO2 (mp-9258) 0.1940 0.571 2
PdF2 (mp-20284) 0.2384 0.041 2
GeO2 (mp-2633) 0.2273 0.225 2
RuO2 (mp-8909) 0.1400 0.067 2
OsO2 (mp-1095264) 0.0846 0.077 2
Li4ZrNb(TeO6)2 (mp-756177) 0.6920 0.058 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Catalyst testing and characterization: RuO2 and IrO2, were prepared by calcination of anhydrous RuCl3 (Alfa Aesar, 99.99%) and IrCl3 (ABCR, 99.9%), respectively, at 823K for 5h (heating ramp=5Km [...]
Two different methods were adopted for the preparation of TiO2-supported IrO2 mixed oxide. In the first method, the required amount of IrCl3 was dissolved in isopropanol. TiO2 powder of particle size [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition IrO2.

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Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Final Energy/Atom
-6.9519 eV
Corrected Energy
-89.0408 eV
-89.0408 eV = -83.4225 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 251567
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User remarks:
  • Iridium(IV) oxide (1/2)

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)