Bi12Ir12O41
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-685339 · Space group: P3m1 (#156)
Basic Information
Formula
Bi12Ir12O41
MP-ID
mp-685339
Elements
3
Sites
195
Density
10.7632
g/cm³
Volume
2,531.89
ų
Cell a
7.3568
Å
Cell b
7.3568
Å
Cell c
66.1768
Å
α Angle
59.98
°
β Angle
59.98
°
γ Angle
60.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.75 | 3.0031 | 50.0 | (2,2,18) |
| 29.75 | 3.0031 | 100.0 | (2,0,0) |
| 29.77 | 3.0010 | 49.7 | (0,0,18) |
| 34.49 | 2.6003 | 52.4 | (2,0,18) |
| 34.49 | 2.6003 | 26.2 | (2,2,0) |
| 49.56 | 1.8392 | 14.7 | (4,2,18) |
| 49.56 | 1.8392 | 14.7 | (2,4,18) |
| 49.56 | 1.8392 | 14.7 | (2,-2,0) |
| 49.59 | 1.8382 | 14.6 | (2,2,36) |
| 49.59 | 1.8382 | 14.6 | (2,0,-18) |
| 49.59 | 1.8382 | 14.6 | (0,2,-18) |
| 58.88 | 1.5684 | 15.0 | (4,0,18) |
| 58.88 | 1.5684 | 7.5 | (4,4,18) |
| 58.89 | 1.5681 | 15.0 | (4,2,36) |
| 58.89 | 1.5681 | 15.0 | (2,-2,18) |
| 58.89 | 1.5681 | 15.0 | (4,2,0) |
| 58.92 | 1.5675 | 14.9 | (2,0,36) |
| 58.92 | 1.5675 | 7.4 | (2,2,-18) |
| 61.78 | 1.5016 | 5.8 | (4,4,36) |
| 61.78 | 1.5016 | 11.5 | (4,0,0) |
| 61.83 | 1.5005 | 5.7 | (0,0,36) |
| 72.73 | 1.3002 | 9.0 | (4,0,36) |
| 72.73 | 1.3002 | 4.5 | (4,4,0) |
| 80.48 | 1.1934 | 3.1 | (6,4,36) |
Energy Properties
Formation Energy/atom
-1.43877
eV/atom
Energy/atom
-6.90967
eV/atom
Energy above Hull
0.0222
eV/atom
Uncorrected Energy
-6.4763
eV/atom
Volume/atom
12.98
ų
c/a Ratio
8.9954
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4344
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000170
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.631
Element Family
Metalloid-Nonmetal
Solute Fraction
0.369
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9145
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6030
J/mol·K
Ω Parameter
1.8216
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.588%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6442
smaller = more stable mixing
VEC
5.108
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.674
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8324
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.582
Family
O-rich Multi-Component
Matrix Element
O · 0.631
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-685339
Reference Citation
The crystal structure and related material properties of Bi12Ir12O41 were obtained from the Materials Project database (MP-ID: mp-685339, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Bi12Ir12O41
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35676138
_cell_length_b 7.35676119
_cell_length_c 66.17682341
_cell_angle_alpha 59.98199938
_cell_angle_beta 59.98200025
_cell_angle_gamma 59.99989099
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi12Ir12O41
_chemical_formula_sum 'Bi36 Ir36 O123'
_cell_volume 2531.89491191
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.50311239 0.98668864 0.05634535 1.0
Bi Bi1 1 0.50310365 0.50310365 0.05634363 1.0
Bi Bi2 1 0.50816743 0.50816743 0.10838920 1.0
Bi Bi3 1 0.98668864 0.50311239 0.05634535 1.0
Bi Bi4 1 0.50148541 0.50148541 0.16597553 1.0
Bi Bi5 1 0.49993714 0.00015099 0.27777472 1.0
Bi Bi6 1 0.50054246 0.50054246 0.22204192 1.0
Bi Bi7 1 0.50148799 0.00326350 0.16597439 1.0
Bi Bi8 1 0.49993424 0.49993424 0.27777554 1.0
Bi Bi9 1 0.00326350 0.50148799 0.16597439 1.0
Bi Bi10 1 0.50002475 0.50002475 0.33332409 1.0
Bi Bi11 1 0.50000904 0.50000904 0.38888297 1.0
Bi Bi12 1 0.00004027 0.50003841 0.49998709 1.0
Bi Bi13 1 0.00015099 0.49993714 0.27777472 1.0
Bi Bi14 1 0.50000176 0.50000176 0.44444282 1.0
Bi Bi15 1 0.50001190 0.99999808 0.38888345 1.0
Bi Bi16 1 0.99999808 0.50001190 0.38888345 1.0
Bi Bi17 1 0.50003848 0.50003848 0.49998720 1.0
Bi Bi18 1 0.50011392 0.50011392 0.55551842 1.0
Bi Bi19 1 0.50003841 0.00004027 0.49998709 1.0
Bi Bi20 1 0.50002204 0.50002204 0.61111769 1.0
Bi Bi21 1 0.49944535 0.49944535 0.66685378 1.0
Bi Bi22 1 0.50001746 -0.00006737 0.61111719 1.0
Bi Bi23 1 0.49854074 0.49854074 0.72293106 1.0
Bi Bi24 1 -0.00006737 0.50001746 0.61111719 1.0
Bi Bi25 1 0.49115307 0.49115307 0.78072438 1.0
Bi Bi26 1 0.49853642 0.99657458 0.72292920 1.0
Bi Bi27 1 0.99657458 0.49853642 0.72292920 1.0
Bi Bi28 1 0.49537635 0.49537635 0.83303660 1.0
Bi Bi29 1 0.49716441 0.01476439 0.94343271 1.0
Bi Bi30 1 0.49609511 0.49609511 0.89019344 1.0
Bi Bi31 1 0.49535847 0.01194249 0.83303498 1.0
Bi Bi32 1 0.01194249 0.49535847 0.83303498 1.0
Bi Bi33 1 0.49717179 0.49717179 0.94343182 1.0
Bi Bi34 1 0.50028481 0.50028481 0.99990542 1.0
Bi Bi35 1 0.01476439 0.49716441 0.94343271 1.0
Ir Ir36 1 0.00013476 0.00013476 0.00002060 1.0
Ir Ir37 1 0.49954800 0.00013430 0.00002024 1.0
Ir Ir38 1 0.00013430 0.49954800 0.00002024 1.0
Ir Ir39 1 0.00014754 0.00014754 0.05550462 1.0
Ir Ir40 1 0.49996752 0.99958938 0.11120448 1.0
Ir Ir41 1 0.99958938 0.49996752 0.11120448 1.0
Ir Ir42 1 0.49960991 0.00026521 0.22220595 1.0
Ir Ir43 1 0.99958972 0.99958972 0.11120439 1.0
Ir Ir44 1 0.00026521 0.49960991 0.22220595 1.0
Ir Ir45 1 0.00000035 0.00000035 0.27777616 1.0
Ir Ir46 1 0.99978423 0.99978423 0.16673604 1.0
Ir Ir47 1 0.50005309 0.00015374 0.33329409 1.0
Ir Ir48 1 0.00026348 0.00026348 0.22220601 1.0
Ir Ir49 1 0.00015374 0.50005309 0.33329409 1.0
Ir Ir50 1 0.00003099 0.00003099 0.49998987 1.0
Ir Ir51 1 0.50002899 -0.00005646 0.44445442 1.0
Ir Ir52 1 0.00015348 0.00015348 0.33329438 1.0
Ir Ir53 1 -0.00005646 0.50002899 0.44445442 1.0
Ir Ir54 1 0.00005556 0.00005556 0.38887158 1.0
Ir Ir55 1 0.50012009 0.00031513 0.55547110 1.0
Ir Ir56 1 -0.00005914 -0.00005914 0.44445418 1.0
Ir Ir57 1 0.00031513 0.50012009 0.55547110 1.0
Ir Ir58 1 0.00014729 0.00014729 0.72217340 1.0
Ir Ir59 1 0.00031827 0.00031827 0.55547143 1.0
Ir Ir60 1 0.50034670 0.99996313 0.66663512 1.0
Ir Ir61 1 0.00015078 0.00015078 0.61105948 1.0
Ir Ir62 1 0.99996313 0.50034670 0.66663512 1.0
Ir Ir63 1 0.99996328 0.99996328 0.66663512 1.0
Ir Ir64 1 0.49984771 -0.00023343 0.77784709 1.0
Ir Ir65 1 -0.00023343 0.49984771 0.77784709 1.0
Ir Ir66 1 0.50077350 0.99982839 0.88884123 1.0
Ir Ir67 1 -0.00023143 -0.00023143 0.77784726 1.0
Ir Ir68 1 0.99982839 0.50077350 0.88884123 1.0
Ir Ir69 1 0.99992283 0.99992283 0.83336067 1.0
Ir Ir70 1 0.99966600 0.99966600 0.94455692 1.0
Ir Ir71 1 0.99983004 0.99983004 0.88884169 1.0
O O72 1 0.08427062 0.08427062 0.07400162 1.0
O O73 1 0.08146439 0.66563342 0.00969788 1.0
O O74 1 0.36741865 0.36741865 0.04419326 1.0
O O75 1 0.08427258 0.66544360 0.07400156 1.0
O O76 1 0.66563342 0.08146439 0.00969788 1.0
O O77 1 0.33099779 0.33099779 0.10220584 1.0
O O78 1 0.08180438 0.08180438 0.18536674 1.0
O O79 1 0.08465283 0.66754589 0.12002803 1.0
O O80 1 0.33003083 0.91926753 0.03682392 1.0
O O81 1 0.66544360 0.08427258 0.07400156 1.0
O O82 1 0.66562295 0.66562295 0.00969871 1.0
O O83 1 0.08180599 0.66810162 0.18536650 1.0
O O84 1 0.33099941 0.91813661 0.10220554 1.0
O O85 1 0.66754589 0.08465283 0.12002803 1.0
O O86 1 0.91926753 0.33003083 0.03682392 1.0
O O87 1 0.38725264 0.38725264 0.14869488 1.0
O O88 1 0.08164719 0.08164719 0.29649840 1.0
O O89 1 0.33107941 0.33107941 0.21323673 1.0
O O90 1 0.08151262 0.66848431 0.23128060 1.0
O O91 1 0.33298552 0.91733054 0.14803807 1.0
O O92 1 0.66810162 0.08180599 0.18536650 1.0
O O93 1 0.91813661 0.33099941 0.10220554 1.0
O O94 1 0.66754824 0.66754824 0.12002834 1.0
O O95 1 0.91927342 0.91927342 0.03682320 1.0
O O96 1 0.08164729 0.66821263 0.29649801 1.0
O O97 1 0.62690395 0.62690395 0.17992012 1.0
O O98 1 0.33107587 0.91871423 0.21323760 1.0
O O99 1 0.66848431 0.08151262 0.23128060 1.0
O O100 1 0.37557708 0.37557708 0.26369698 1.0
O O101 1 0.91733054 0.33298552 0.14803807 1.0
O O102 1 0.08184943 0.08184943 0.40757496 1.0
O O103 1 0.08144214 0.66844252 0.34240688 1.0
O O104 1 0.33149870 0.33149870 0.32427343 1.0
O O105 1 0.33185554 0.91824551 0.25907184 1.0
O O106 1 0.66821263 0.08164729 0.29649801 1.0
O O107 1 0.91871423 0.33107587 0.21323760 1.0
O O108 1 0.66848112 0.66848112 0.23128070 1.0
O O109 1 0.91733544 0.91733544 0.14803815 1.0
O O110 1 0.37525527 0.37525527 0.37491424 1.0
O O111 1 0.62468757 0.62468757 0.29177203 1.0
O O112 1 0.33149663 0.91852683 0.32427342 1.0
O O113 1 0.91824551 0.33185554 0.25907184 1.0
O O114 1 0.66844252 0.08144214 0.34240688 1.0
O O115 1 0.08185321 0.66813429 0.40757466 1.0
O O116 1 0.33167599 0.33167599 0.43535705 1.0
O O117 1 0.08167660 0.08167660 0.51872088 1.0
O O118 1 0.08156341 0.66835757 0.45352580 1.0
O O119 1 0.33186735 0.91822886 0.37018443 1.0
O O120 1 0.66813429 0.08185321 0.40757466 1.0
O O121 1 0.66844398 0.66844398 0.34240745 1.0
O O122 1 0.91852683 0.33149663 0.32427342 1.0
O O123 1 0.91824894 0.91824894 0.25907138 1.0
O O124 1 0.66835757 0.08156341 0.45352580 1.0
O O125 1 0.62480259 0.62480259 0.40284412 1.0
O O126 1 0.37527826 0.37527826 0.48601703 1.0
O O127 1 0.91822886 0.33186735 0.37018443 1.0
O O128 1 0.08168325 0.66815345 0.51871990 1.0
O O129 1 0.33167613 0.91843626 0.43535754 1.0
O O130 1 0.33179346 0.91822487 0.48130641 1.0
O O131 1 0.08184669 0.08184669 0.62982621 1.0
O O132 1 0.33156803 0.33156803 0.54648727 1.0
O O133 1 0.08155673 0.66837964 0.56463214 1.0
O O134 1 0.66815345 0.08168325 0.51871990 1.0
O O135 1 0.91843626 0.33167613 0.43535754 1.0
O O136 1 0.66835670 0.66835670 0.45352538 1.0
O O137 1 0.91823327 0.91823327 0.37018473 1.0
O O138 1 0.33155865 0.91847429 0.54648717 1.0
O O139 1 0.66837964 0.08155673 0.56463214 1.0
O O140 1 0.91822487 0.33179346 0.48130641 1.0
O O141 1 0.37528479 0.37528479 0.59712683 1.0
O O142 1 0.62475248 0.62475248 0.51397230 1.0
O O143 1 0.08185240 0.66787464 0.62982623 1.0
O O144 1 0.33186272 0.91816647 0.59242110 1.0
O O145 1 0.33166308 0.33166308 0.65759806 1.0
O O146 1 0.08294299 0.08294299 0.74082014 1.0
O O147 1 0.08157947 0.66862675 0.67568760 1.0
O O148 1 0.91822803 0.91822803 0.48130639 1.0
O O149 1 0.66787464 0.08185240 0.62982623 1.0
O O150 1 0.91847429 0.33155865 0.54648717 1.0
O O151 1 0.66837064 0.66837064 0.56463295 1.0
O O152 1 0.66862675 0.08157947 0.67568760 1.0
O O153 1 0.91816647 0.33186272 0.59242110 1.0
O O154 1 0.62440935 0.62440935 0.62519725 1.0
O O155 1 0.37310485 0.37310485 0.70896519 1.0
O O156 1 0.08294559 0.66673148 0.74081980 1.0
O O157 1 0.33166530 0.91829279 0.65759865 1.0
O O158 1 0.33275828 0.33275828 0.76881909 1.0
O O159 1 0.08144498 0.08144498 0.85202791 1.0
O O160 1 0.33215548 0.91791771 0.70355742 1.0
O O161 1 0.08205356 0.66904179 0.78665131 1.0
O O162 1 0.91817250 0.91817250 0.59241984 1.0
O O163 1 0.66673148 0.08294559 0.74081980 1.0
O O164 1 0.91829279 0.33166530 0.65759865 1.0
O O165 1 0.66862366 0.66862366 0.67568747 1.0
O O166 1 0.66904179 0.08205356 0.78665131 1.0
O O167 1 0.91791771 0.33215548 0.70355742 1.0
O O168 1 0.33275804 0.91511076 0.76881887 1.0
O O169 1 0.08144372 0.66885650 0.85202869 1.0
O O170 1 0.61282547 0.61282547 0.74016905 1.0
O O171 1 0.33461858 0.33461858 0.87946724 1.0
O O172 1 0.08074300 0.08074300 0.96322051 1.0
O O173 1 0.33479283 0.91562277 0.81488394 1.0
O O174 1 0.08128936 0.66856735 0.89795376 1.0
O O175 1 0.66885650 0.08144372 0.85202869 1.0
O O176 1 0.91511076 0.33275804 0.76881887 1.0
O O177 1 0.91791957 0.91791957 0.70355691 1.0
O O178 1 0.66904001 0.66904001 0.78665146 1.0
O O179 1 0.66856735 0.08128936 0.89795376 1.0
O O180 1 0.91562277 0.33479283 0.81488394 1.0
O O181 1 0.62494302 0.62494302 0.84724075 1.0
O O182 1 0.33462279 0.91555527 0.87946820 1.0
O O183 1 0.08074589 0.66954031 0.96322009 1.0
O O184 1 0.33399378 0.33399378 0.99037403 1.0
O O185 1 0.33436446 0.91574926 0.92601475 1.0
O O186 1 0.91555527 0.33462279 0.87946820 1.0
O O187 1 0.66954031 0.08074589 0.96322009 1.0
O O188 1 0.66856851 0.66856851 0.89795347 1.0
O O189 1 0.91562392 0.91562392 0.81488425 1.0
O O190 1 0.63224436 0.63224436 0.95591946 1.0
O O191 1 0.91574926 0.33436446 0.92601475 1.0
O O192 1 0.33398307 0.91864808 0.99037454 1.0
O O193 1 0.91864808 0.33398307 0.99037454 1.0
O O194 1 0.91575086 0.91575086 0.92601499 1.0
