material

Mo3Ir

ID:

mp-1120

DOI:

10.17188/1187628


Tags: Iridium molydenum (1/3) Iridium molybdenum (1/3)

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
-0.077 eV

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

Energy Above Hull / Atom
0.082 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
12.73 g/cm3

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

Decomposes To
MoIr + Mo
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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

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]
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.000 283.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 70.8
Ag (mp-124) <1 0 0> <1 0 0> 0.002 225.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.016 325.4
CdTe (mp-406) <1 1 1> <1 1 1> 0.017 303.4
AlN (mp-661) <1 0 0> <1 0 0> 0.024 125.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.025 173.4
Au (mp-81) <1 0 0> <1 0 0> 0.030 225.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.032 303.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.033 173.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.035 283.2
Ge (mp-32) <1 1 1> <1 1 1> 0.035 173.4
Ge (mp-32) <1 1 0> <1 1 0> 0.036 141.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.053 125.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.053 283.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.064 303.4
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.064 216.7
BN (mp-984) <0 0 1> <1 0 0> 0.090 175.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.106 175.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.111 225.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.129 173.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.132 141.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.140 125.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.153 225.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.154 200.2
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.217 173.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.222 141.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.223 43.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.225 106.2
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.241 175.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.272 125.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.277 125.1
C (mp-66) <1 1 1> <1 0 0> 0.279 175.2
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.294 106.2
Al (mp-134) <1 1 1> <1 1 0> 0.309 141.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.322 283.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.337 200.2
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.350 260.1
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.373 141.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.374 303.4
C (mp-48) <0 0 1> <1 1 0> 0.394 106.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.403 141.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.425 283.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.426 325.4
Ni (mp-23) <1 1 0> <1 1 0> 0.433 35.4
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.435 318.6
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.450 283.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.454 225.3
Ni (mp-23) <1 0 0> <1 0 0> 0.462 25.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.469 125.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
511 177 177 0 0 0
177 511 177 0 0 0
177 177 511 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.6 -0.6 0 0 0
-0.6 2.4 -0.6 0 0 0
-0.6 -0.6 2.4 0 0 0
0 0 0 12.4 0 0
0 0 0 0 12.4 0
0 0 0 0 0 12.4
Shear Modulus GV
115 GPa
Bulk Modulus KV
288 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
288 GPa
Shear Modulus GVRH
108 GPa
Bulk Modulus KVRH
288 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Mo_pv Ir
Final Energy/Atom
-10.4401 eV
Corrected Energy
-83.5210 eV
-83.5210 eV = -83.5210 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 640816
  • 600761
  • 640819
  • 640823

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)