Tags: Iridium bismuth bromide (3/34/37)

Material Details

Final Magnetic Moment
1.427 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
-0.462 eV

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

Energy Above Hull / Atom
0.057 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.

6.71 g/cm3

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

Decomposes To
Ir + BiBr3 + Bi
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
P1 [1]
P 1
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material
  • 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


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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]
GaN (mp-804) <1 0 1> <0 0 1> 151.3
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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
BaLiCoF6 (mp-554566) 4 0.5561
Te4Mo(OF4)5 (mp-578688) 4 0.5156
CsK2BiCl6 (mp-571371) 4 0.5588
Te4W(OF4)5 (mp-566310) 4 0.5035
Si2Bi14RhI12 (mp-568271) 4 0.5664
In2Cl3 (mp-667324) 2 0.3891
Tl2Br3 (mp-680345) 2 0.5363
Tl2Cl3 (mp-680294) 2 0.5145
WO3 (mp-699364) 2 0.5840
WO3 (mp-716509) 2 0.5870
K2SbF5 (mp-649747) 3 0.4403
Rb4Te8O23 (mp-561228) 3 0.4447
Ba8Co7O19 (mp-704890) 3 0.4761
Ba4Bi3O11 (mp-755667) 3 0.4707
La7Mn8O23 (mp-763886) 3 0.4801
Ba2ZnCuSn2F14 (mvc-2068) 5 0.5476
Ba4Y2Cu4W2O17 (mp-741593) 5 0.6348
Sr2La14Mg4(Ga4O15)3 (mp-686724) 5 0.6312
Sr16Fe6Co2Mo8O45 (mp-703320) 5 0.5869
Sr2La14Mg2Ga14O45 (mp-686382) 5 0.5212
B (mp-161) 1 1.0889
B (mp-632401) 1 0.8104
B (mp-541848) 1 0.9176
Ga (mp-567540) 1 0.9280
Si (mp-676011) 1 1.1927
AgSbTe6S16(OF5)6 (mp-555028) 6 0.7420
Te2As2Se8S(OF6)2 (mp-557236) 6 0.8440
Te2AsS4N4(ClF2)3 (mp-695699) 6 0.7555
Ba2La6Mg4Ti3WO24 (mp-744094) 6 0.7358
SrLa9Mg2Ga6(FeO14)2 (mp-705586) 6 0.6535
SbTe7SXeCl(OF4)9 (mp-560359) 7 0.8831
SbTe7SXeCl(OF4)9 (mp-581488) 7 1.0180
CdAs2C4SN4(OF6)2 (mp-651073) 7 0.9577
RuH12C4S2N2Cl2O5 (mp-698381) 7 1.0660
FeSb2WC8Se2(O2F3)4 (mp-651106) 7 1.0202
NaCa3UH16C3SO25F (mp-707264) 8 1.5081
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.3582
FeP2H24C8S4NClO4 (mp-744839) 8 1.3193
CoP2H24C8S4NClO4 (mp-746679) 8 1.3041
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3567
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
Final Energy/Atom
-3.4198 eV
Corrected Energy
-253.0680 eV
-253.0680 eV = -253.0680 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 408138

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)