material

IrO2

ID:

mp-1014261

DOI:

10.17188/1337314


Material Details

Final Magnetic Moment
0.084 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.001 eV

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

Energy Above Hull / Atom
0.258 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
9.88 g/cm3

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

Decomposes To
IrO2
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
I41/amd [141]
Hall
I 4bw 2bw 1bw
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 0 0> <0 0 1> 0.002 138.7
Ni (mp-23) <1 0 0> <0 0 1> 0.003 61.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.005 77.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.006 61.6
Au (mp-81) <1 0 0> <0 0 1> 0.017 138.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.019 77.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.019 77.0
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.023 215.7
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.025 289.6
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.036 206.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.041 30.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.050 77.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.055 77.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.055 138.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.058 215.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.073 77.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.084 61.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.086 169.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.087 169.3
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.091 289.6
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.101 225.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.108 184.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.113 30.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.114 200.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.114 277.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.116 268.7
BN (mp-984) <1 0 1> <0 0 1> 0.117 200.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.131 308.2
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.133 289.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.135 61.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.142 231.1
MgO (mp-1265) <1 1 0> <1 1 1> 0.144 282.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.147 271.5
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.158 54.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.168 153.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.175 325.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.176 215.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.182 30.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.188 108.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.189 54.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.194 108.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.211 261.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.214 138.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.221 268.7
GaN (mp-804) <0 0 1> <1 1 0> 0.226 54.3
C (mp-66) <1 1 0> <1 0 0> 0.226 268.7
GaN (mp-804) <1 0 0> <1 0 0> 0.226 153.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.232 277.3
GaN (mp-804) <1 1 1> <1 1 0> 0.236 217.2
Ni (mp-23) <1 1 0> <1 0 1> 0.241 206.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
503 82 57 0 0 0
82 503 57 0 0 0
57 57 329 -0 0 0
0 0 -0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 40
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.3 -0.3 0 0 0
-0.3 2.1 -0.3 0 0 0
-0.3 -0.3 3.1 0 0 0
0 0 0 27.5 0 0
0 0 0 0 27.5 0
0 0 0 0 0 25.1
Shear Modulus GV
98 GPa
Bulk Modulus KV
192 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
183 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
188 GPa
Elastic Anisotropy
4.00
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ir O
Final Energy/Atom
-6.7787 eV
Corrected Energy
-43.4811 eV
-43.4811 eV = -40.6720 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)