基础信息
化学式
Bi12Rh12O41
MP-ID
mp-686044
元素数
3
位点数
195
密度
8.7593
g/cm³
体积
2,501.61
ų
晶胞参数 a
7.3325
Å
晶胞参数 b
7.3325
Å
晶胞参数 c
65.8653
Å
α 角
59.94
°
β 角
59.94
°
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
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 |
|---|---|---|---|
| 14.80 | 5.9851 | 4.9 | (1,1,9) |
| 14.80 | 5.9850 | 9.8 | (1,0,0) |
| 14.84 | 5.9696 | 4.8 | (0,0,9) |
| 28.55 | 3.1263 | 1.0 | (2,2,9) |
| 28.55 | 3.1263 | 2.0 | (2,0,9) |
| 28.57 | 3.1241 | 2.0 | (2,1,18) |
| 28.57 | 3.1241 | 2.0 | (1,-1,9) |
| 28.57 | 3.1241 | 2.0 | (2,1,0) |
| 28.61 | 3.1197 | 2.0 | (1,0,18) |
| 29.86 | 2.9925 | 50.0 | (2,2,18) |
| 29.86 | 2.9925 | 100.0 | (2,0,0) |
| 29.94 | 2.9848 | 49.4 | (0,0,18) |
| 34.63 | 2.5899 | 48.2 | (2,0,18) |
| 34.63 | 2.5899 | 24.1 | (2,2,0) |
| 37.82 | 2.3789 | 2.6 | (3,2,18) |
| 37.82 | 2.3789 | 2.6 | (3,1,9) |
| 37.82 | 2.3788 | 2.6 | (2,-1,0) |
| 37.87 | 2.3760 | 1.3 | (2,2,27) |
| 37.87 | 2.3759 | 2.6 | (2,0,-9) |
| 37.91 | 2.3731 | 1.3 | (1,1,27) |
| 37.92 | 2.3730 | 2.5 | (1,0,-18) |
| 45.46 | 1.9950 | 1.3 | (3,0,18) |
| 45.49 | 1.9939 | 1.3 | (3,1,27) |
| 45.49 | 1.9939 | 1.3 | (2,-1,18) |
能量属性
形成能/原子
-1.44089
eV/atom
能量/原子
-6.63964
eV/atom
凸包距离
0.0103
eV/atom
未修正能量
-6.2063
eV/atom
体积/原子
12.83
ų
c/a 比
8.9827
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
0.1008
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000040
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
Metalloid-Nonmetal
溶质分数
0.369
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
0.9145
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.6030
J/mol·K
Ω 参数
1.4759
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
46.376%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6275
越小混合越稳定
VEC
5.108
价电子浓度，影响相稳定性
混合焓 ΔH_mix
2.823
kJ/mol 且负值为放热混合
熵归一化
0.8324
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-686044
参考引用
The crystal structure and related material properties of Bi12Rh12O41 were obtained from the Materials Project database (MP-ID: mp-686044, 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_Bi12Rh12O41
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33250324
_cell_length_b 7.33250348
_cell_length_c 65.86529396
_cell_angle_alpha 59.93522451
_cell_angle_beta 59.93522342
_cell_angle_gamma 59.99953665
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi12Rh12O41
_chemical_formula_sum 'Bi36 Rh36 O123'
_cell_volume 2501.60509120
_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 0.98881878 0.50085781 0.05660711 1.0
Bi Bi1 1 0.50017071 0.50017071 0.99994211 1.0
Bi Bi2 1 0.50085697 0.50085697 0.05660657 1.0
Bi Bi3 1 0.00393100 0.50217314 0.16574664 1.0
Bi Bi4 1 0.50085781 0.98881878 0.05660711 1.0
Bi Bi5 1 0.50818927 0.50818927 0.10838033 1.0
Bi Bi6 1 0.50218033 0.50218033 0.16574673 1.0
Bi Bi7 1 0.00031952 0.50023934 0.27768662 1.0
Bi Bi8 1 0.50217314 0.00393100 0.16574664 1.0
Bi Bi9 1 0.50099804 0.50099804 0.22188933 1.0
Bi Bi10 1 0.50023233 0.50023233 0.27768539 1.0
Bi Bi11 1 0.50023934 0.00031952 0.27768662 1.0
Bi Bi12 1 0.50018777 0.50018777 0.33327055 1.0
Bi Bi13 1 0.50012400 0.50012400 0.38885063 1.0
Bi Bi14 1 0.50012426 0.00009518 0.38885065 1.0
Bi Bi15 1 0.50005554 0.50005554 0.44442470 1.0
Bi Bi16 1 0.00009518 0.50012426 0.38885065 1.0
Bi Bi17 1 0.49985869 0.49985869 0.50003495 1.0
Bi Bi18 1 0.49985665 -0.00000750 0.50003465 1.0
Bi Bi19 1 0.49987253 0.49987253 0.55559944 1.0
Bi Bi20 1 -0.00000750 0.49985665 0.50003465 1.0
Bi Bi21 1 0.49980600 0.49980600 0.61118920 1.0
Bi Bi22 1 0.99589886 0.49779760 0.72316787 1.0
Bi Bi23 1 0.49980201 0.99968812 0.61118973 1.0
Bi Bi24 1 0.49779760 0.99589886 0.72316787 1.0
Bi Bi25 1 0.49903650 0.49903650 0.66698825 1.0
Bi Bi26 1 0.99968812 0.49980201 0.61118973 1.0
Bi Bi27 1 0.49780262 0.49780262 0.72316753 1.0
Bi Bi28 1 0.00860064 0.49697445 0.83305001 1.0
Bi Bi29 1 0.49135473 0.49135473 0.78065965 1.0
Bi Bi30 1 0.49697500 0.49697500 0.83304942 1.0
Bi Bi31 1 0.01218365 0.49903461 0.94330527 1.0
Bi Bi32 1 0.49710141 0.49710141 0.88985782 1.0
Bi Bi33 1 0.49697445 0.00860064 0.83305001 1.0
Bi Bi34 1 0.49904271 0.49904271 0.94330311 1.0
Bi Bi35 1 0.49903461 0.01218365 0.94330527 1.0
Rh Rh36 1 -0.00006395 -0.00006395 0.00008461 1.0
Rh Rh37 1 -0.00006683 0.49937556 0.00008484 1.0
Rh Rh38 1 0.49937556 -0.00006683 0.00008484 1.0
Rh Rh39 1 0.00070228 0.00070228 0.05531989 1.0
Rh Rh40 1 0.00029767 0.49827040 0.11123637 1.0
Rh Rh41 1 0.49827040 0.00029767 0.11123637 1.0
Rh Rh42 1 0.00003682 0.50029238 0.33329232 1.0
Rh Rh43 1 0.50029238 0.00003682 0.33329232 1.0
Rh Rh44 1 0.00029206 0.00029206 0.11123666 1.0
Rh Rh45 1 0.49951710 0.00032421 0.22220343 1.0
Rh Rh46 1 0.00032421 0.49951710 0.22220343 1.0
Rh Rh47 1 0.99977089 0.99977089 0.16674490 1.0
Rh Rh48 1 0.00014685 0.50014386 0.44439719 1.0
Rh Rh49 1 0.00004227 0.00004227 0.33329034 1.0
Rh Rh50 1 0.00033237 0.00033237 0.22220241 1.0
Rh Rh51 1 0.00019994 0.00019994 0.27770962 1.0
Rh Rh52 1 0.50014386 0.00014685 0.44439719 1.0
Rh Rh53 1 0.00029220 0.00029220 0.38879379 1.0
Rh Rh54 1 0.00011377 0.00011377 0.72218457 1.0
Rh Rh55 1 0.50051103 0.99954226 0.66671179 1.0
Rh Rh56 1 0.00014138 0.00014138 0.44439680 1.0
Rh Rh57 1 0.49984200 0.99973259 0.55563122 1.0
Rh Rh58 1 0.99973259 0.49984200 0.55563122 1.0
Rh Rh59 1 0.00007167 0.00007167 0.49997623 1.0
Rh Rh60 1 0.99954528 0.99954528 0.66671227 1.0
Rh Rh61 1 0.99973530 0.99973530 0.55563120 1.0
Rh Rh62 1 0.99954226 0.50051103 0.66671179 1.0
Rh Rh63 1 0.99969857 0.99969857 0.61121003 1.0
Rh Rh64 1 0.50229417 0.99918465 0.77770389 1.0
Rh Rh65 1 0.99918465 0.50229417 0.77770389 1.0
Rh Rh66 1 0.99918161 0.99918161 0.77770528 1.0
Rh Rh67 1 0.50451403 0.99920351 0.88856413 1.0
Rh Rh68 1 0.99863294 0.99863294 0.94489933 1.0
Rh Rh69 1 0.99920351 0.50451403 0.88856413 1.0
Rh Rh70 1 0.99892982 0.99892982 0.83368943 1.0
Rh Rh71 1 0.99920663 0.99920663 0.88856453 1.0
O O72 1 0.08269271 0.66170063 0.01043410 1.0
O O73 1 0.08762185 0.08762185 0.07374754 1.0
O O74 1 0.66170063 0.08269271 0.01043410 1.0
O O75 1 0.36473804 0.36473804 0.04508729 1.0
O O76 1 0.08762480 0.66103040 0.07374739 1.0
O O77 1 0.33128801 0.33128801 0.10239442 1.0
O O78 1 0.08771977 0.66596669 0.12003842 1.0
O O79 1 0.33000722 0.91819363 0.03706696 1.0
O O80 1 0.08343131 0.08343131 0.18516095 1.0
O O81 1 0.66170165 0.66170165 0.01043416 1.0
O O82 1 0.66103040 0.08762480 0.07374739 1.0
O O83 1 0.66596669 0.08771977 0.12003842 1.0
O O84 1 0.38908262 0.38908262 0.14808393 1.0
O O85 1 0.91819363 0.33000722 0.03706696 1.0
O O86 1 0.33128731 0.91586632 0.10239447 1.0
O O87 1 0.08343543 0.66669291 0.18516059 1.0
O O88 1 0.33212297 0.33212297 0.21308300 1.0
O O89 1 0.08312669 0.66784889 0.23124240 1.0
O O90 1 0.33428930 0.91578930 0.14823674 1.0
O O91 1 0.08285647 0.08285647 0.29632915 1.0
O O92 1 0.66669291 0.08343543 0.18516059 1.0
O O93 1 0.91586632 0.33128731 0.10239447 1.0
O O94 1 0.66596731 0.66596731 0.12003854 1.0
O O95 1 0.91819588 0.91819588 0.03706657 1.0
O O96 1 0.66784889 0.08312669 0.23124240 1.0
O O97 1 0.33212362 0.91800319 0.21308322 1.0
O O98 1 0.91578930 0.33428930 0.14823674 1.0
O O99 1 0.62814166 0.62814166 0.17950815 1.0
O O100 1 0.37587485 0.37587485 0.26359802 1.0
O O101 1 0.08285675 0.66732370 0.29632906 1.0
O O102 1 0.33243232 0.33243232 0.32414417 1.0
O O103 1 0.08296844 0.08296844 0.40741610 1.0
O O104 1 0.33326910 0.91756972 0.25906596 1.0
O O105 1 0.08260848 0.66807058 0.34236048 1.0
O O106 1 0.66732370 0.08285675 0.29632906 1.0
O O107 1 0.91800319 0.33212362 0.21308322 1.0
O O108 1 0.91579387 0.91579387 0.14823631 1.0
O O109 1 0.66784354 0.66784354 0.23124276 1.0
O O110 1 0.66807058 0.08260848 0.34236048 1.0
O O111 1 0.91756972 0.33326910 0.25906596 1.0
O O112 1 0.33242945 0.91783533 0.32414445 1.0
O O113 1 0.08297323 0.66732324 0.40741516 1.0
O O114 1 0.62523430 0.62523430 0.29158917 1.0
O O115 1 0.37529232 0.37529232 0.37490199 1.0
O O116 1 0.33260816 0.33260816 0.43522156 1.0
O O117 1 0.08263452 0.08263452 0.51860440 1.0
O O118 1 0.08268556 0.66781822 0.45352212 1.0
O O119 1 0.33319203 0.91772040 0.37015120 1.0
O O120 1 0.66732324 0.08297323 0.40741516 1.0
O O121 1 0.91783533 0.33242945 0.32414445 1.0
O O122 1 0.91757082 0.91757082 0.25906559 1.0
O O123 1 0.66807235 0.66807235 0.34236067 1.0
O O124 1 0.66781822 0.08268556 0.45352212 1.0
O O125 1 0.62525596 0.62525596 0.40269245 1.0
O O126 1 0.08263365 0.66729827 0.51860314 1.0
O O127 1 0.91772040 0.33319203 0.37015120 1.0
O O128 1 0.37507750 0.37507750 0.48608446 1.0
O O129 1 0.33259812 0.91779433 0.43522190 1.0
O O130 1 0.08233082 0.08233082 0.62980456 1.0
O O131 1 0.08253027 0.66730137 0.56476421 1.0
O O132 1 0.33234519 0.33234519 0.54646036 1.0
O O133 1 0.33280280 0.91743618 0.48136999 1.0
O O134 1 0.66729827 0.08263365 0.51860314 1.0
O O135 1 0.91779433 0.33259812 0.43522190 1.0
O O136 1 0.66780681 0.66780681 0.45352197 1.0
O O137 1 0.91772483 0.91772483 0.37015111 1.0
O O138 1 0.66730137 0.08253027 0.56476421 1.0
O O139 1 0.91743618 0.33280280 0.48136999 1.0
O O140 1 0.62491708 0.62491708 0.51391736 1.0
O O141 1 0.37472166 0.37472166 0.59731479 1.0
O O142 1 0.08233582 0.66709683 0.62980421 1.0
O O143 1 0.33233586 0.91716822 0.54646016 1.0
O O144 1 0.33209509 0.33209509 0.65763044 1.0
O O145 1 0.33224851 0.91707075 0.59262262 1.0
O O146 1 0.08192176 0.66809305 0.67576728 1.0
O O147 1 0.08396022 0.08396022 0.74075817 1.0
O O148 1 0.66709683 0.08233582 0.62980421 1.0
O O149 1 0.91716822 0.33233586 0.54646016 1.0
O O150 1 0.91743544 0.91743544 0.48136867 1.0
O O151 1 0.66729356 0.66729356 0.56476432 1.0
O O152 1 0.66809305 0.08192176 0.67576728 1.0
O O153 1 0.91707075 0.33224851 0.59262262 1.0
O O154 1 0.37194898 0.37194898 0.70935043 1.0
O O155 1 0.33209470 0.91713323 0.65763081 1.0
O O156 1 0.62420682 0.62420682 0.62526476 1.0
O O157 1 0.08396291 0.66525776 0.74075725 1.0
O O158 1 0.08310414 0.66860650 0.78663191 1.0
O O159 1 0.33374391 0.33374391 0.76895208 1.0
O O160 1 0.08244407 0.08244407 0.85184811 1.0
O O161 1 0.33338608 0.91665074 0.70370118 1.0
O O162 1 0.91713323 0.33209470 0.65763081 1.0
O O163 1 0.66525776 0.08396291 0.74075725 1.0
O O164 1 0.91707462 0.91707462 0.59262159 1.0
O O165 1 0.66808621 0.66808621 0.67576737 1.0
O O166 1 0.66860650 0.08310414 0.78663191 1.0
O O167 1 0.91665074 0.33338608 0.70370118 1.0
O O168 1 0.61082494 0.61082494 0.74083625 1.0
O O169 1 0.08244547 0.66847813 0.85184793 1.0
O O170 1 0.33373668 0.91194636 0.76895225 1.0
O O171 1 0.33951577 0.33951577 0.87888347 1.0
O O172 1 0.08279314 0.66842507 0.89781831 1.0
O O173 1 0.08099194 0.08099194 0.96318596 1.0
O O174 1 0.34003719 0.91076688 0.81538076 1.0
O O175 1 0.66847813 0.08244547 0.85184793 1.0
O O176 1 0.66860360 0.66860360 0.78663196 1.0
O O177 1 0.91194636 0.33373668 0.76895225 1.0
O O178 1 0.91665308 0.91665308 0.70370065 1.0
O O179 1 0.66842507 0.08279314 0.89781831 1.0
O O180 1 0.62551359 0.62551359 0.84705022 1.0
O O181 1 0.91076688 0.34003719 0.81538076 1.0
O O182 1 0.33951543 0.91101741 0.87888349 1.0
O O183 1 0.08098897 0.66934412 0.96318661 1.0
O O184 1 0.33701557 0.33701557 0.98989346 1.0
O O185 1 0.33833228 0.91224909 0.92635178 1.0
O O186 1 0.66934412 0.08098897 0.96318661 1.0
O O187 1 0.91101741 0.33951543 0.87888349 1.0
O O188 1 0.91077038 0.91077038 0.81537999 1.0
O O189 1 0.66842345 0.66842345 0.89781858 1.0
O O190 1 0.91224909 0.33833228 0.92635178 1.0
O O191 1 0.63432154 0.63432154 0.95522682 1.0
O O192 1 0.33701607 0.91692571 0.98989343 1.0
O O193 1 0.91692571 0.33701607 0.98989343 1.0
O O194 1 0.91224910 0.91224910 0.92635227 1.0
