基础信息
化学式
Bi15Ru16O55
MP-ID
mp-686128
元素数
3
位点数
172
密度
8.3908
g/cm³
体积
2,229.07
ų
晶胞参数 a
7.3275
Å
晶胞参数 b
7.3564
Å
晶胞参数 c
58.6801
Å
α 角
59.91
°
β 角
59.77
°
γ 角
59.87
°
空间群
Cm
点群
m
晶体系统
Monoclinic
Bravais 格子
mC
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 1.85 | 47.8107 | 58.9 | (0,0,1) |
| 3.70 | 23.9054 | 6.9 | (0,0,2) |
| 11.10 | 7.9685 | 1.1 | (0,0,6) |
| 12.96 | 6.8301 | 1.8 | (0,0,7) |
| 14.25 | 6.2143 | 1.1 | (0,1,1) |
| 14.25 | 6.2138 | 1.1 | (1,1,7) |
| 14.76 | 6.0000 | 5.3 | (0,1,0) |
| 14.77 | 5.9995 | 5.3 | (1,1,8) |
| 14.82 | 5.9763 | 5.2 | (0,0,8) |
| 14.84 | 5.9682 | 18.3 | (1,0,0) |
| 15.57 | 5.6916 | 1.1 | (1,0,-1) |
| 27.99 | 3.1874 | 1.1 | (0,0,15) |
| 28.49 | 3.1325 | 3.9 | (1,2,0) |
| 28.49 | 3.1324 | 3.9 | (1,2,16) |
| 28.50 | 3.1314 | 1.2 | (0,2,8) |
| 28.51 | 3.1312 | 1.2 | (2,2,8) |
| 28.53 | 3.1283 | 1.2 | (1,-1,8) |
| 28.54 | 3.1280 | 1.2 | (2,1,16) |
| 28.55 | 3.1260 | 3.9 | (1,0,16) |
| 28.59 | 3.1225 | 1.1 | (2,0,8) |
| 28.60 | 3.1213 | 1.1 | (1,1,-8) |
| 28.60 | 3.1213 | 1.1 | (0,1,16) |
| 28.62 | 3.1191 | 1.0 | (1,-1,-8) |
| 28.62 | 3.1189 | 1.0 | (2,1,0) |
能量属性
形成能/原子
-1.53670
eV/atom
能量/原子
-7.10506
eV/atom
凸包距离
0.0117
eV/atom
未修正能量
-6.6657
eV/atom
体积/原子
12.96
ų
c/a 比
8.0082
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
Yes
总磁矩
0.6322
μB
磁有序
FiM
磁性位点数
4
磁化强度/体积
0.000280
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 · 0.640
元素家族
Metalloid-Nonmetal
溶质分数
0.360
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.9034
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.5105
J/mol·K
Ω 参数
1.3429
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
46.373%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6395
越小混合越稳定
VEC
4.919
价电子浓度，影响相稳定性
混合焓 ΔH_mix
3.440
kJ/mol 且负值为放热混合
熵归一化
0.8223
固溶体倾向
0
相趋势
IM
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-686128
参考引用
The crystal structure and related material properties of Bi15Ru16O55 were obtained from the Materials Project database (MP-ID: mp-686128, 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
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原始 CIF 数据
# generated using pymatgen
data_Bi15Ru16O55
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32747843
_cell_length_b 7.35641458
_cell_length_c 58.68007409
_cell_angle_alpha 59.90660470
_cell_angle_beta 59.77240856
_cell_angle_gamma 59.87410461
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi15Ru16O55
_chemical_formula_sum 'Bi30 Ru32 O110'
_cell_volume 2229.07404730
_cell_formula_units_Z 2
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 0.46137471 0.50109171 0.00456164 1.0
Bi Bi1 1 0.47438995 0.51121438 0.06433260 1.0
Bi Bi2 1 0.47445146 0.99970528 0.06433383 1.0
Bi Bi3 1 0.50106867 0.50173574 0.12442019 1.0
Bi Bi4 1 0.50756434 0.50532691 0.18591149 1.0
Bi Bi5 1 0.50757908 -0.00015634 0.18590598 1.0
Bi Bi6 1 0.52314997 0.50002854 0.24709017 1.0
Bi Bi7 1 0.50199836 0.50080189 0.31170139 1.0
Bi Bi8 1 0.50248671 0.50116099 0.37439204 1.0
Bi Bi9 1 0.50204088 0.00350912 0.31170485 1.0
Bi Bi10 1 0.00502304 0.50721295 0.31006368 1.0
Bi Bi11 1 0.50112284 0.50017658 0.43724970 1.0
Bi Bi12 1 0.00012163 0.50019682 0.56243474 1.0
Bi Bi13 1 0.50009543 0.50027160 0.49991701 1.0
Bi Bi14 1 0.50113180 0.00061632 0.43725384 1.0
Bi Bi15 1 0.50029693 0.00013223 0.56242810 1.0
Bi Bi16 1 0.00078026 0.50120951 0.43708909 1.0
Bi Bi17 1 0.50030327 0.50013824 0.56242954 1.0
Bi Bi18 1 0.00004892 0.49993026 0.68751323 1.0
Bi Bi19 1 0.50005219 0.50008694 0.62497314 1.0
Bi Bi20 1 0.49981388 0.00002326 0.68752749 1.0
Bi Bi21 1 0.49979178 0.49994537 0.68752726 1.0
Bi Bi22 1 0.99892711 0.49845425 0.81303234 1.0
Bi Bi23 1 0.49992555 0.49987235 0.75004316 1.0
Bi Bi24 1 0.49833663 0.99912957 0.81290577 1.0
Bi Bi25 1 0.49836414 0.49935380 0.81291102 1.0
Bi Bi26 1 0.49634906 0.49833319 0.87587831 1.0
Bi Bi27 1 0.49377775 0.99405828 0.93944132 1.0
Bi Bi28 1 0.49374936 0.49667321 0.93944522 1.0
Bi Bi29 1 0.99181684 0.48962603 0.94111944 1.0
Ru Ru30 1 0.99430146 0.99820493 0.00114634 1.0
Ru Ru31 1 0.50171094 0.99793166 0.00030050 1.0
Ru Ru32 1 0.99949320 0.99853727 0.12546139 1.0
Ru Ru33 1 0.99610930 0.00325547 0.06218108 1.0
Ru Ru34 1 0.50316220 0.99952389 0.12471273 1.0
Ru Ru35 1 0.00574948 0.00234919 0.24896974 1.0
Ru Ru36 1 0.99429303 0.49837623 0.00114410 1.0
Ru Ru37 1 0.00164861 0.99956529 0.31240021 1.0
Ru Ru38 1 0.50326720 0.00044148 0.24946935 1.0
Ru Ru39 1 0.99951572 0.49828384 0.12545835 1.0
Ru Ru40 1 0.00001495 0.00028362 0.49994908 1.0
Ru Ru41 1 0.99948768 -0.00010982 0.18759464 1.0
Ru Ru42 1 0.00575461 0.50012637 0.24896950 1.0
Ru Ru43 1 0.50000637 0.00003909 0.49998741 1.0
Ru Ru44 1 -0.00015318 -0.00005932 0.62504721 1.0
Ru Ru45 1 0.50003768 0.00101103 0.37474192 1.0
Ru Ru46 1 0.00079293 0.00006584 0.43737895 1.0
Ru Ru47 1 0.00042529 0.50043772 0.37470357 1.0
Ru Ru48 1 0.99974811 0.99988201 0.68756546 1.0
Ru Ru49 1 0.49981246 -0.00010872 0.62505084 1.0
Ru Ru50 1 0.00044706 0.00150686 0.37470307 1.0
Ru Ru51 1 0.00009265 0.00002184 0.56248149 1.0
Ru Ru52 1 0.00000956 0.50008606 0.49994851 1.0
Ru Ru53 1 -0.00015285 0.49983953 0.62504760 1.0
Ru Ru54 1 0.49999639 0.99975763 0.75006004 1.0
Ru Ru55 1 0.50040192 0.99869070 0.87528152 1.0
Ru Ru56 1 0.99976197 0.49998545 0.75007655 1.0
Ru Ru57 1 0.99923092 0.99990828 0.81262503 1.0
Ru Ru58 1 0.99975109 0.99967807 0.75007730 1.0
Ru Ru59 1 0.99906247 0.99846562 0.87531660 1.0
Ru Ru60 1 0.99903584 0.49997507 0.87531778 1.0
Ru Ru61 1 0.99891487 0.00102198 0.93738074 1.0
O O62 1 0.09428106 0.05878067 0.08409283 1.0
O O63 1 0.08861601 0.68426078 0.00535927 1.0
O O64 1 0.66963512 0.07453435 0.00999114 1.0
O O65 1 0.09427675 0.67418099 0.08409162 1.0
O O66 1 0.33650532 0.33102370 0.11448442 1.0
O O67 1 0.08596229 0.05047447 0.21003847 1.0
O O68 1 0.33738921 0.91392660 0.04184182 1.0
O O69 1 0.08417810 0.68268028 0.13130249 1.0
O O70 1 0.66962555 0.67592170 0.00998954 1.0
O O71 1 0.67510844 0.07324721 0.08479615 1.0
O O72 1 0.67209025 0.07702608 0.13448615 1.0
O O73 1 0.92164867 0.31352980 0.03937098 1.0
O O74 1 0.60093532 0.63335010 0.07904485 1.0
O O75 1 0.33649492 0.91656957 0.11448544 1.0
O O76 1 0.08596723 0.68324843 0.21004163 1.0
O O77 1 0.33212090 0.92189001 0.16551361 1.0
O O78 1 0.33830314 0.33071308 0.23886776 1.0
O O79 1 0.07828537 0.07416474 0.33407965 1.0
O O80 1 0.08728977 0.66546822 0.26021928 1.0
O O81 1 0.91370557 0.32209547 0.11776078 1.0
O O82 1 0.67133174 0.07770490 0.20915328 1.0
O O83 1 0.67212205 0.67498503 0.13448266 1.0
O O84 1 0.92164285 0.94983434 0.03937120 1.0
O O85 1 0.90975498 0.32210970 0.16530747 1.0
O O86 1 0.62531144 0.64429047 0.19827064 1.0
O O87 1 0.38488253 0.38253913 0.29375597 1.0
O O88 1 0.07830685 0.67490650 0.33407816 1.0
O O89 1 0.67434743 0.07944003 0.25922183 1.0
O O90 1 0.33828281 0.92005105 0.23886717 1.0
O O91 1 0.32967911 0.32871182 0.36485057 1.0
O O92 1 0.07803013 0.07772785 0.45893827 1.0
O O93 1 0.08019668 0.67030558 0.38490086 1.0
O O94 1 0.32916928 0.92349592 0.29048070 1.0
O O95 1 0.66922697 0.08186981 0.33337633 1.0
O O96 1 0.92640873 0.30948697 0.24432559 1.0
O O97 1 0.90972169 0.94567494 0.16531035 1.0
O O98 1 0.67435904 0.67243636 0.25922037 1.0
O O99 1 0.62683005 0.62830549 0.32707056 1.0
O O100 1 0.67006898 0.07994882 0.38476676 1.0
O O101 1 0.37700076 0.37614620 0.42133250 1.0
O O102 1 0.92086298 0.33432995 0.29127083 1.0
O O103 1 0.32964594 0.92284619 0.36485272 1.0
O O104 1 0.07804608 0.67271396 0.45893776 1.0
O O105 1 0.07863279 0.07900780 0.58387716 1.0
O O106 1 0.32905474 0.32833979 0.49015948 1.0
O O107 1 0.32985398 0.92126882 0.41595546 1.0
O O108 1 0.07857705 0.67123883 0.50986655 1.0
O O109 1 0.67103440 0.07933657 0.45877988 1.0
O O110 1 0.67004554 0.67184319 0.38476491 1.0
O O111 1 0.92065275 0.32449175 0.36629587 1.0
O O112 1 0.92085416 0.91461767 0.29127145 1.0
O O113 1 0.32903391 0.92135966 0.49015763 1.0
O O114 1 0.92104087 0.33059351 0.41613292 1.0
O O115 1 0.67039118 0.07933825 0.50989608 1.0
O O116 1 0.37554061 0.37472879 0.54687375 1.0
O O117 1 0.07863378 0.67133280 0.58387720 1.0
O O118 1 0.62479867 0.62559821 0.45300127 1.0
O O119 1 0.07895581 0.07957815 0.70886787 1.0
O O120 1 0.32949349 0.32883689 0.61513585 1.0
O O121 1 0.32987460 0.92051874 0.54113937 1.0
O O122 1 0.07878886 0.67108672 0.63487999 1.0
O O123 1 0.67055042 0.07931424 0.58384881 1.0
O O124 1 0.92160602 0.32772029 0.49036688 1.0
O O125 1 0.92103164 0.91934126 0.41613125 1.0
O O126 1 0.67037847 0.67107004 0.50989682 1.0
O O127 1 0.37543606 0.37457322 0.67192517 1.0
O O128 1 0.62442080 0.62526689 0.57813325 1.0
O O129 1 0.32949534 0.92059603 0.61513336 1.0
O O130 1 0.07897073 0.67051427 0.70886326 1.0
O O131 1 0.92123401 0.32926290 0.54112450 1.0
O O132 1 0.67038929 0.07936528 0.63489913 1.0
O O133 1 0.07985165 0.08169070 0.83378370 1.0
O O134 1 0.33003687 0.32939113 0.74005370 1.0
O O135 1 0.07873896 0.67206446 0.75964498 1.0
O O136 1 0.32925882 0.92068814 0.66617532 1.0
O O137 1 0.92114403 0.32875760 0.61516764 1.0
O O138 1 0.66976516 0.07970408 0.70884966 1.0
O O139 1 0.67038127 0.67104738 0.63489789 1.0
O O140 1 0.92124451 0.92052932 0.54112156 1.0
O O141 1 0.07984502 0.66819166 0.83378022 1.0
O O142 1 0.67105818 0.07901210 0.75976690 1.0
O O143 1 0.62434201 0.62516025 0.70316934 1.0
O O144 1 0.33001713 0.92018923 0.74005441 1.0
O O145 1 0.37481666 0.37405561 0.79713545 1.0
O O146 1 0.92131632 0.32853878 0.66615489 1.0
O O147 1 0.33055348 0.32905719 0.86520714 1.0
O O148 1 0.08101746 0.08509828 0.95876840 1.0
O O149 1 0.32908115 0.92060233 0.79122124 1.0
O O150 1 0.07985464 0.67607752 0.88350245 1.0
O O151 1 0.66854693 0.07997135 0.83393485 1.0
O O152 1 0.92094813 0.32911119 0.74010559 1.0
O O153 1 0.67103444 0.67181212 0.75976399 1.0
O O154 1 0.92132077 0.92091321 0.66615497 1.0
O O155 1 0.92183342 0.32757195 0.79107551 1.0
O O156 1 0.62104745 0.62198953 0.82938285 1.0
O O157 1 0.36933272 0.36837081 0.92424089 1.0
O O158 1 0.33054337 0.91876436 0.86520657 1.0
O O159 1 0.08100053 0.66377646 0.95877047 1.0
O O160 1 0.67175449 0.07711937 0.88478663 1.0
O O161 1 0.33034129 0.33017549 0.99076257 1.0
O O162 1 0.33009315 0.91865392 0.91657912 1.0
O O163 1 0.91891844 0.32975256 0.86519701 1.0
O O164 1 0.66835241 0.07926234 0.95913711 1.0
O O165 1 0.92185020 0.92199142 0.79107540 1.0
O O166 1 0.67172960 0.67286197 0.88478400 1.0
O O167 1 0.60330476 0.60716066 0.96029993 1.0
O O168 1 0.92288728 0.32430641 0.91585399 1.0
O O169 1 0.33034489 0.91334200 0.99076335 1.0
O O170 1 0.92290182 0.92597159 0.91585460 1.0
O O171 1 0.91551004 0.33334459 0.98972404 1.0
