material

MoIr3

ID:

mp-11482

DOI:

10.17188/1187875


Tags: Iridium molybdenum (3/1) - HT

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
-0.318 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
18.95 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 239.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 79.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 106.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.027 106.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.030 186.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.032 250.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.063 171.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.074 196.3
CdS (mp-672) <0 0 1> <0 0 1> 0.078 106.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.097 26.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.098 26.6
GaN (mp-804) <1 1 0> <1 0 1> 0.102 144.9
Mg (mp-153) <1 1 0> <1 0 1> 0.105 144.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.123 122.7
GaN (mp-804) <0 0 1> <0 0 1> 0.139 26.6
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.165 220.8
GaP (mp-2490) <1 1 0> <1 0 0> 0.178 171.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.184 171.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.193 171.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.208 220.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.208 53.3
GaN (mp-804) <1 1 1> <1 0 0> 0.208 122.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.233 106.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.238 122.7
InP (mp-20351) <1 1 1> <0 0 1> 0.241 186.5
Mg (mp-153) <0 0 1> <0 0 1> 0.247 26.6
TiO2 (mp-390) <1 0 1> <1 1 1> 0.248 200.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.248 122.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.253 171.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.257 106.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.278 79.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.288 196.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.358 294.4
Mg (mp-153) <1 1 1> <1 0 0> 0.358 122.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.387 253.5
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.391 220.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.391 127.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.413 196.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.414 318.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.419 186.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.428 220.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.431 53.3
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.435 326.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.478 98.1
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.491 53.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.504 171.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.513 319.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.529 196.3
WS2 (mp-224) <1 1 0> <1 0 0> 0.544 318.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.561 186.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
601 199 194 0 0 0
199 601 194 0 0 0
194 194 657 0 0 0
0 0 0 161 0 0
0 0 0 0 161 0
0 0 0 0 0 201
Compliance Tensor Sij (10-12Pa-1)
2 -0.5 -0.4 0 0 0
-0.5 2 -0.4 0 0 0
-0.4 -0.4 1.8 0 0 0
0 0 0 6.2 0 0
0 0 0 0 6.2 0
0 0 0 0 0 5
Shear Modulus GV
189 GPa
Bulk Modulus KV
337 GPa
Shear Modulus GR
186 GPa
Bulk Modulus KR
337 GPa
Shear Modulus GVRH
188 GPa
Bulk Modulus KVRH
337 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mo_pv Ir
Final Energy/Atom
-9.6835 eV
Corrected Energy
-77.4679 eV
-77.4679 eV = -77.4679 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 104506

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)