Bi12Ir12O41
传统材料 TRAMP-ID: mp-685339 · 空间群: P3m1 (#156)
基础信息
化学式
Bi12Ir12O41
MP-ID
mp-685339
元素数
3
位点数
195
密度
10.7632
g/cm³
体积
2,531.89
ų
晶胞参数 a
7.3568
Å
晶胞参数 b
7.3568
Å
晶胞参数 c
66.1768
Å
α 角
59.98
°
β 角
59.98
°
γ 角
60.00
°
空间群
P3m1
点群
3m
晶体系统
Trigonal
Bravais 格子
hP
稳定性
No
堆积分数
0.7405
能量属性
形成能/原子
-1.43877
eV/atom
能量/原子
-6.90967
eV/atom
凸包距离
0.0222
eV/atom
未修正能量
-6.4763
eV/atom
体积/原子
12.98
ų
c/a 比
8.9954
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.4344
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000170
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
O · 0.631
元素家族
N/A
溶质分数
0.369
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.582
家族
O-rich Multi-Component
基质元素
O · 0.631
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-685339
参考引用
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).
文献引用
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
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# 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