material

MoIr

ID:

mp-11481

DOI:

10.17188/1187873


Tags: Iridium molybdenum (1/1)

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
-0.317 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
15.89 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
Pmma [51]
Hall
-P 2a 2a
Point Group
mmm
Crystal System
orthorhombic

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]
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.003 274.8
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.022 174.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.055 198.2
SiC (mp-7631) <1 0 0> <1 1 0> 0.056 281.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.060 111.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.061 282.1
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.064 123.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.074 108.5
TePb (mp-19717) <1 1 0> <0 1 1> 0.074 183.2
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.098 175.4
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.101 124.9
Al2O3 (mp-1143) <1 1 0> <0 1 1> 0.102 109.9
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.122 178.9
SiC (mp-7631) <0 0 1> <0 1 0> 0.124 107.9
SiC (mp-11714) <0 0 1> <0 1 0> 0.126 107.9
NaCl (mp-22862) <1 1 1> <0 1 0> 0.127 337.3
GaN (mp-804) <0 0 1> <0 1 0> 0.146 27.0
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.154 175.4
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.166 309.7
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.166 54.0
C (mp-48) <0 0 1> <0 1 0> 0.171 94.5
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.175 215.9
GaN (mp-804) <1 0 1> <1 0 0> 0.210 173.6
GaN (mp-804) <1 0 0> <1 1 0> 0.213 51.1
TiO2 (mp-390) <1 0 1> <1 1 1> 0.242 198.8
CsI (mp-614603) <1 1 1> <0 1 0> 0.245 107.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.249 136.3
Mg (mp-153) <1 1 0> <0 0 1> 0.253 86.7
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.255 128.2
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.257 175.4
C (mp-66) <1 1 1> <0 1 0> 0.293 175.4
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.309 201.5
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.323 198.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.340 136.3
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.341 54.0
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.354 40.5
LiF (mp-1138) <1 1 1> <0 1 0> 0.355 175.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.356 185.8
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.379 215.9
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.387 86.7
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.394 94.5
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.397 309.7
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.401 134.9
InP (mp-20351) <1 1 1> <0 1 0> 0.402 121.4
CdS (mp-672) <1 0 1> <1 1 1> 0.434 198.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.441 86.7
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.447 123.9
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.463 201.5
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.483 306.6
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.497 256.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
597 195 171 0 0 0
195 548 159 0 0 0
171 159 598 0 0 0
0 0 0 152 0 0
0 0 0 0 175 0
0 0 0 0 0 147
Compliance Tensor Sij (10-12Pa-1)
2 -0.6 -0.4 0 0 0
-0.6 2.2 -0.4 0 0 0
-0.4 -0.4 1.9 0 0 0
0 0 0 6.6 0 0
0 0 0 0 5.7 0
0 0 0 0 0 6.8
Shear Modulus GV
176 GPa
Bulk Modulus KV
310 GPa
Shear Modulus GR
172 GPa
Bulk Modulus KR
310 GPa
Shear Modulus GVRH
174 GPa
Bulk Modulus KVRH
310 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Mo_pv Ir
Final Energy/Atom
-10.1813 eV
Corrected Energy
-40.7252 eV
-40.7252 eV = -40.7252 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104499

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)