基础信息
化学式
Re8Pb8O27
MP-ID
mp-685698
元素数
3
位点数
172
密度
10.0227
g/cm³
体积
2,371.99
ų
晶胞参数 a
7.4860
Å
晶胞参数 b
7.4860
Å
晶胞参数 c
59.8687
Å
α 角
59.99
°
β 角
59.99
°
γ 角
60.00
°
空间群
R3m
点群
3m
晶体系统
Trigonal
Bravais 格子
hR
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 |
|---|---|---|---|
| 29.22 | 3.0560 | 100.0 | (2,0,0) |
| 29.22 | 3.0560 | 100.0 | (2,2,16) |
| 29.22 | 3.0560 | 100.0 | (0,2,0) |
| 29.24 | 3.0547 | 99.6 | (0,0,16) |
| 33.87 | 2.6463 | 54.7 | (0,2,16) |
| 33.87 | 2.6463 | 54.7 | (2,0,16) |
| 33.87 | 2.6463 | 54.7 | (2,2,0) |
| 48.65 | 1.8715 | 28.1 | (4,2,16) |
| 48.65 | 1.8715 | 28.1 | (2,-2,0) |
| 48.65 | 1.8715 | 28.1 | (2,4,16) |
| 48.67 | 1.8709 | 27.9 | (2,2,32) |
| 48.67 | 1.8709 | 27.9 | (2,0,-16) |
| 48.67 | 1.8709 | 27.9 | (0,2,-16) |
| 57.77 | 1.5960 | 15.2 | (4,0,16) |
| 57.77 | 1.5960 | 15.2 | (0,4,16) |
| 57.77 | 1.5960 | 15.2 | (4,4,16) |
| 57.77 | 1.5958 | 15.2 | (2,-2,-16) |
| 57.77 | 1.5958 | 15.2 | (4,2,32) |
| 57.77 | 1.5958 | 15.2 | (2,4,32) |
| 57.77 | 1.5958 | 15.2 | (4,2,0) |
| 57.78 | 1.5958 | 15.2 | (2,-2,16) |
| 57.78 | 1.5958 | 15.2 | (2,4,0) |
| 57.79 | 1.5954 | 15.1 | (0,2,32) |
| 57.79 | 1.5954 | 15.1 | (2,0,32) |
能量属性
形成能/原子
-1.74646
eV/atom
能量/原子
-7.85998
eV/atom
凸包距离
0.0782
eV/atom
未修正能量
-7.4286
eV/atom
体积/原子
13.79
ų
c/a 比
7.9974
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
37.3768
μB
磁有序
FiM
磁性位点数
32
磁化强度/体积
0.015760
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 · 0.628
元素家族
Metalloid-Nonmetal
溶质分数
0.372
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
0.9180
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.6320
J/mol·K
Ω 参数
1.3425
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
49.966%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6537
越小混合越稳定
VEC
4.558
价电子浓度，影响相稳定性
混合焓 ΔH_mix
4.489
kJ/mol 且负值为放热混合
熵归一化
0.8356
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-685698
参考引用
The crystal structure and related material properties of Re8Pb8O27 were obtained from the Materials Project database (MP-ID: mp-685698, 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_Re8Pb8O27
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48603227
_cell_length_b 7.48599465
_cell_length_c 59.86864736
_cell_angle_alpha 59.98882570
_cell_angle_beta 59.98914704
_cell_angle_gamma 60.00004317
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re8Pb8O27
_chemical_formula_sum 'Re32 Pb32 O108'
_cell_volume 2371.99341833
_cell_formula_units_Z 4
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
Re Re0 1 0.50062755 0.50060644 0.99976525 1.0
Re Re1 1 0.50025302 0.50022414 0.06245933 1.0
Re Re2 1 0.49972258 0.49972550 0.12510106 1.0
Re Re3 1 0.49948691 0.00009810 0.18761634 1.0
Re Re4 1 0.50022375 0.99987577 0.06245852 1.0
Re Re5 1 0.99985514 0.50021543 0.06246098 1.0
Re Re6 1 0.49947526 0.49946825 0.18761803 1.0
Re Re7 1 0.50023066 -0.00009826 0.31245553 1.0
Re Re8 1 0.50007553 0.50003181 0.24998202 1.0
Re Re9 1 0.00010185 0.49947629 0.18761911 1.0
Re Re10 1 0.50021104 0.50022940 0.31245674 1.0
Re Re11 1 0.50000016 0.50002719 0.37499368 1.0
Re Re12 1 -0.00009404 0.50022540 0.31245542 1.0
Re Re13 1 0.49844830 0.49843281 0.43798867 1.0
Re Re14 1 0.49845168 0.99920809 0.43798857 1.0
Re Re15 1 0.49977631 -0.00054040 0.56262208 1.0
Re Re16 1 0.49937967 0.49936911 0.50023146 1.0
Re Re17 1 0.99919124 0.49845187 0.43799003 1.0
Re Re18 1 0.49978491 0.49977832 0.56262249 1.0
Re Re19 1 0.50005776 0.50005720 0.62498116 1.0
Re Re20 1 -0.00054414 0.49977777 0.56262241 1.0
Re Re21 1 0.50009721 0.50010654 0.68749435 1.0
Re Re22 1 0.49988670 -0.00005531 0.81253196 1.0
Re Re23 1 0.49983558 0.49987223 0.75005235 1.0
Re Re24 1 0.50009795 -0.00014322 0.68749104 1.0
Re Re25 1 -0.00013969 0.50009510 0.68749308 1.0
Re Re26 1 0.49989263 0.49991322 0.81253004 1.0
Re Re27 1 0.50038199 0.50035305 0.87486099 1.0
Re Re28 1 0.50143552 0.00084789 0.93703595 1.0
Re Re29 1 -0.00004175 0.49989740 0.81253080 1.0
Re Re30 1 0.50141005 0.50141898 0.93704137 1.0
Re Re31 1 0.00084337 0.50142715 0.93704038 1.0
Pb Pb32 1 0.00109682 0.00111549 0.00030451 1.0
Pb Pb33 1 0.00111180 0.49536319 0.00030322 1.0
Pb Pb34 1 0.49533505 0.00112312 0.00030463 1.0
Pb Pb35 1 0.00198502 0.00201481 0.12530873 1.0
Pb Pb36 1 0.00156576 0.00163399 0.06189938 1.0
Pb Pb37 1 0.49350544 0.00202390 0.12530734 1.0
Pb Pb38 1 0.00216853 0.00212368 0.25023066 1.0
Pb Pb39 1 0.49387491 0.00213884 0.25022946 1.0
Pb Pb40 1 0.00231453 0.00233637 0.18662486 1.0
Pb Pb41 1 0.00200035 0.49351535 0.12530791 1.0
Pb Pb42 1 0.00633570 0.00635473 0.43512370 1.0
Pb Pb43 1 0.49499526 -0.00015452 0.37566189 1.0
Pb Pb44 1 -0.00242351 -0.00241978 0.50054627 1.0
Pb Pb45 1 0.00212078 0.00212948 0.31169940 1.0
Pb Pb46 1 0.00214838 0.49390273 0.25022834 1.0
Pb Pb47 1 0.99853892 0.99855832 0.56304713 1.0
Pb Pb48 1 -0.00239980 0.50045998 0.50054809 1.0
Pb Pb49 1 -0.00016440 -0.00014588 0.37566611 1.0
Pb Pb50 1 0.50044977 -0.00239676 0.50054894 1.0
Pb Pb51 1 -0.00015674 0.49500142 0.37566298 1.0
Pb Pb52 1 0.49974947 0.00011498 0.62499674 1.0
Pb Pb53 1 0.00067439 0.00055787 0.81226949 1.0
Pb Pb54 1 0.00017197 0.00014840 0.62499551 1.0
Pb Pb55 1 0.50023789 0.99975522 0.75005230 1.0
Pb Pb56 1 0.00166208 0.00166756 0.87440433 1.0
Pb Pb57 1 0.00014174 0.49976543 0.62499408 1.0
Pb Pb58 1 0.99982975 0.99948530 0.75003269 1.0
Pb Pb59 1 0.50142764 0.00166236 0.87440108 1.0
Pb Pb60 1 0.99969027 0.50035076 0.75003312 1.0
Pb Pb61 1 0.99989209 0.99973429 0.68758434 1.0
Pb Pb62 1 0.00168390 0.50146233 0.87440123 1.0
Pb Pb63 1 0.00106789 0.00107206 0.93710010 1.0
O O64 1 0.18372965 0.56678723 0.02283734 1.0
O O65 1 0.18317189 0.18317600 0.07073758 1.0
O O66 1 0.56677200 0.18373183 0.02283824 1.0
O O67 1 0.18316746 0.56775115 0.07073883 1.0
O O68 1 0.56678461 0.56677645 0.02283810 1.0
O O69 1 0.56774950 0.18317267 0.07073806 1.0
O O70 1 0.43367567 0.43367547 0.10202196 1.0
O O71 1 0.43379966 0.81389337 0.05480210 1.0
O O72 1 0.18324426 0.18324169 0.19584407 1.0
O O73 1 0.18172844 0.56783853 0.14782423 1.0
O O74 1 0.81389325 0.43378222 0.05480333 1.0
O O75 1 0.43367790 0.81647666 0.10202082 1.0
O O76 1 0.18324256 0.56677493 0.19584242 1.0
O O77 1 0.56784763 0.18173028 0.14782239 1.0
O O78 1 0.81648065 0.43366969 0.10202344 1.0
O O79 1 0.81388791 0.81389679 0.05480287 1.0
O O80 1 0.56679240 0.18322272 0.19584506 1.0
O O81 1 0.56784869 0.56783379 0.14782336 1.0
O O82 1 0.43566936 0.43568495 0.22680843 1.0
O O83 1 0.18257736 0.18256872 0.32085646 1.0
O O84 1 0.43471548 0.81588288 0.17919068 1.0
O O85 1 0.18339911 0.56657009 0.27293358 1.0
O O86 1 0.81587495 0.43473570 0.17918972 1.0
O O87 1 0.87552490 0.87552889 0.10917531 1.0
O O88 1 0.43567417 0.81417839 0.22680868 1.0
O O89 1 0.56653500 0.18341505 0.27293766 1.0
O O90 1 0.18255696 0.56802055 0.32085838 1.0
O O91 1 0.81416241 0.43569978 0.22680441 1.0
O O92 1 0.81587415 0.81587475 0.17918880 1.0
O O93 1 0.56799917 0.18256705 0.32085790 1.0
O O94 1 0.56652930 0.56656087 0.27293700 1.0
O O95 1 0.43466212 0.43465746 0.35185762 1.0
O O96 1 0.17990900 0.56997005 0.39751836 1.0
O O97 1 0.43454051 0.81552451 0.30430158 1.0
O O98 1 0.19032639 0.19032519 0.44459945 1.0
O O99 1 0.81554368 0.43451091 0.30429993 1.0
O O100 1 0.87506468 0.87508756 0.23434769 1.0
O O101 1 0.56999077 0.17990971 0.39751790 1.0
O O102 1 0.12979295 0.12979458 0.51382537 1.0
O O103 1 0.43468038 0.81581281 0.35185575 1.0
O O104 1 0.19032127 0.56255894 0.44460019 1.0
O O105 1 0.81582963 0.43464405 0.35185916 1.0
O O106 1 0.56256050 0.19032815 0.44459870 1.0
O O107 1 0.81553168 0.81553454 0.30430221 1.0
O O108 1 0.56997926 0.56998990 0.39751698 1.0
O O109 1 0.43959182 0.43958397 0.47628147 1.0
O O110 1 0.18472039 0.56268187 0.52373911 1.0
O O111 1 0.43643498 0.81712142 0.42866602 1.0
O O112 1 0.18507144 0.18507200 0.57086549 1.0
O O113 1 0.56268253 0.18472110 0.52373798 1.0
O O114 1 0.81711566 0.43642803 0.42866771 1.0
O O115 1 0.87482337 0.87482528 0.35943996 1.0
O O116 1 0.43959346 0.81057080 0.47627887 1.0
O O117 1 0.12517488 0.12514951 0.64056107 1.0
O O118 1 0.18506418 0.56293400 0.57086681 1.0
O O119 1 0.81056484 0.43959844 0.47627927 1.0
O O120 1 0.56268132 0.56268513 0.52373993 1.0
O O121 1 0.81711507 0.81711838 0.42866718 1.0
O O122 1 0.56294075 0.18505606 0.57086770 1.0
O O123 1 0.43664945 0.81318812 0.55462198 1.0
O O124 1 0.43685594 0.43684921 0.60171042 1.0
O O125 1 0.18764383 0.18764455 0.69520334 1.0
O O126 1 0.18630627 0.56335349 0.64837372 1.0
O O127 1 0.81318103 0.43666753 0.55462176 1.0
O O128 1 0.89276432 0.89277712 0.47771126 1.0
O O129 1 0.18764310 0.56309085 0.69520340 1.0
O O130 1 0.56335293 0.18628662 0.64837168 1.0
O O131 1 0.12483549 0.12481316 0.76569058 1.0
O O132 1 0.43686061 0.81261899 0.60171051 1.0
O O133 1 0.81318175 0.81318328 0.55462204 1.0
O O134 1 0.81260647 0.43686042 0.60170878 1.0
O O135 1 0.56308624 0.18764537 0.69520261 1.0
O O136 1 0.56335900 0.56336804 0.64837237 1.0
O O137 1 0.43672959 0.43672060 0.72661883 1.0
O O138 1 0.18634243 0.18634238 0.82050182 1.0
O O139 1 0.43701939 0.81242362 0.67976675 1.0
O O140 1 0.18730852 0.56300697 0.77333493 1.0
O O141 1 0.81241245 0.43704032 0.67976745 1.0
O O142 1 0.18634741 0.56330966 0.82049898 1.0
O O143 1 0.56298848 0.18731032 0.77333533 1.0
O O144 1 0.87590141 0.87590082 0.60903433 1.0
O O145 1 0.11996821 0.11996116 0.89251127 1.0
O O146 1 0.43671444 0.81359925 0.72661858 1.0
O O147 1 0.81242103 0.81242559 0.67976622 1.0
O O148 1 0.81359763 0.43673404 0.72661874 1.0
O O149 1 0.56329779 0.18634381 0.82050109 1.0
O O150 1 0.56300233 0.56300427 0.77333531 1.0
O O151 1 0.43670769 0.81475598 0.80422210 1.0
O O152 1 0.18115294 0.18115995 0.94670024 1.0
O O153 1 0.43721955 0.43723529 0.85135050 1.0
O O154 1 0.18993734 0.55916600 0.89896817 1.0
O O155 1 0.81473197 0.43674193 0.80422362 1.0
O O156 1 0.87494373 0.87493596 0.73439803 1.0
O O157 1 0.18115036 0.56409136 0.94670080 1.0
O O158 1 0.55913823 0.18996004 0.89897199 1.0
O O159 1 0.43721165 0.81474391 0.85135274 1.0
O O160 1 0.81473426 0.81473308 0.80422398 1.0
O O161 1 0.56406360 0.18116385 0.94670144 1.0
O O162 1 0.81474395 0.43722315 0.85135043 1.0
O O163 1 0.55914187 0.55915879 0.89896960 1.0
O O164 1 0.43444923 0.43442433 0.97685740 1.0
O O165 1 0.43775762 0.81151791 0.92990046 1.0
O O166 1 0.81153660 0.43773239 0.92989942 1.0
O O167 1 0.87373069 0.87372675 0.85985285 1.0
O O168 1 0.43445444 0.81625320 0.97685531 1.0
O O169 1 0.81626296 0.43443605 0.97685684 1.0
O O170 1 0.81152682 0.81152880 0.92989881 1.0
O O171 1 0.85708658 0.85709994 0.99109078 1.0
