material

IrO2

ID:

mp-2723

DOI:

10.17188/1201432


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

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.259 eV

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

Energy Above Hull / Atom
0.000 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.

Density
11.30 g/cm3

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

Decomposes To
Stable
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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
WS2 (mp-224) <1 0 1> <1 1 0> 0.001 184.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.023 58.0
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.029 151.4
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.031 202.9
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.036 231.9
KCl (mp-23193) <1 0 0> <1 1 0> 0.038 41.0
C (mp-66) <1 0 0> <1 1 0> 0.040 102.5
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.043 266.5
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.045 176.6
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.051 145.0
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.054 75.7
Al (mp-134) <1 0 0> <1 1 0> 0.062 82.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.064 87.0
GaP (mp-2490) <1 0 0> <1 0 1> 0.065 151.4
MgO (mp-1265) <1 0 0> <1 1 0> 0.067 164.0
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.079 164.0
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.094 143.5
GaN (mp-804) <1 1 0> <1 0 1> 0.100 176.6
TiO2 (mp-390) <1 1 0> <1 0 0> 0.105 260.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.109 43.5
Mg (mp-153) <1 1 1> <1 0 1> 0.113 151.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.120 116.0
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.124 307.5
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.129 82.0
GaAs (mp-2534) <1 0 0> <1 1 0> 0.130 164.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.138 159.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.153 351.2
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.160 302.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.161 185.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.168 126.2
BN (mp-984) <0 0 1> <1 0 1> 0.169 201.9
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.175 123.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.178 43.5
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.180 231.9
C (mp-66) <1 1 1> <1 0 0> 0.186 289.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.187 217.4
GaP (mp-2490) <1 1 0> <1 0 0> 0.191 43.5
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.191 217.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.201 275.4
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.207 217.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.213 289.9
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.214 227.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.225 41.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.234 126.2
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.239 126.2
Si (mp-149) <1 0 0> <1 0 1> 0.240 151.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.252 130.5
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.253 151.4
Ge (mp-32) <1 0 0> <1 1 0> 0.253 164.0
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.262 307.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
605 193 193 0 0 0
193 311 246 0 0 0
193 246 311 0 0 0
0 0 0 208 0 0
0 0 0 0 108 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.7 -0.7 0 0 0
-0.7 8.9 -6.6 0 0 0
-0.7 -6.6 8.9 0 0 0
0 0 0 4.8 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
124 GPa
Bulk Modulus KV
277 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
264 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
270 GPa
Elastic Anisotropy
2.59
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Ir
Final Energy/Atom
-7.0368 eV
Corrected Energy
-45.0297 eV
-45.0297 eV = -42.2205 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84577
  • 640887
  • 81028
  • 56009

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)