Tags: Yttrium iridium indide (4/1/1)

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
Formation Energy / Atom
-0.575 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.

6.77 g/cm3

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

Decomposes To
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
F43m [216]
F 4 2 3
Point Group
Crystal System

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


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

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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.


Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
InAs (mp-20305) <1 0 0> <1 0 0> 189.1
TiO2 (mp-390) <0 0 1> <1 0 0> 189.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 189.1
Up to 50 entries displayed.
minimal coincident interface area.


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
LaMnCrO6 (mvc-10014) 4 0.9164
Ba2Ni2ClF7 (mp-565891) 4 1.0280
BaNb2Bi2O9 (mp-555867) 4 1.0036
Cs2Te(MoO4)3 (mp-624572) 4 1.0378
SrTa2Bi2O9 (mp-556569) 4 1.0182
Hf2Fe (mp-2754) 2 0.9274
Mg2Pd (mp-18316) 2 0.8520
Ti2Ni (mp-1808) 2 0.9554
Zr2Fe (mp-17682) 2 0.8939
SbO2 (mp-22071) 2 0.7332
Tm4InRh (mp-582278) 3 0.0732
Tb4InIr (mp-604378) 3 0.0518
Er4InIr (mp-567685) 3 0.0471
Ho4InRh (mp-570015) 3 0.0795
Ho4InIr (mp-567479) 3 0.0422
K2NaMo(OF)3 (mp-706271) 5 1.1532
Ba2La2Mn(WO6)2 (mp-566048) 5 1.0976
TiNb2Zn(PbO3)4 (mp-684721) 5 1.1602
Ba2MnNiClF7 (mp-565327) 5 1.0399
TiNbTl(O2F)2 (mp-677378) 5 1.1596
Mn (mp-35) 1 1.3302
Ta (mp-569794) 1 1.1461
Ta (mp-42) 1 1.1329
U (mp-93) 1 1.3895
Ga (mp-567540) 1 1.2624
Ba3LaZnReWO12 (mp-705508) 6 1.3813
H3PbCI3NF3 (mp-977011) 6 1.5072
SbH3CSCl6O (mp-561214) 6 1.6597
Sb4IrC5ClO5F22 (mp-555612) 6 1.6520
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 6 1.6282
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.8300
KV2H2C8N2(OF)5 (mp-743936) 7 1.8029
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.7734
RuH12C4S2N2Cl2O5 (mp-698381) 7 1.8960
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.8625
NaCa3UH16C3SO25F (mp-707264) 8 2.5760
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 2.3522
FeP2H24C8S4NClO4 (mp-744839) 8 2.4386
CoP2H24C8S4NClO4 (mp-746679) 8 2.3891
GaCoPH18C9NCl2O3 (mp-605176) 8 2.0950
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Y_sv In_d Ir
Final Energy/Atom
-6.8186 eV
Corrected Energy
-163.6470 eV
-163.6470 eV = -163.6470 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 418567

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)