基础信息
化学式
Rb5(WO3)18
MP-ID
mp-705830
元素数
3
位点数
154
密度
6.7062
g/cm³
体积
2,278.23
ų
晶胞参数 a
7.5219
Å
晶胞参数 b
7.5219
Å
晶胞参数 c
46.4955
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6/mmm
点群
6/mmm
晶体系统
Hexagonal
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 |
|---|---|---|---|
| 1.90 | 46.4955 | 3.8 | (0,0,0,1) |
| 13.59 | 6.5142 | 25.9 | (1,0,-1,0) |
| 22.95 | 3.8746 | 36.2 | (0,0,0,12) |
| 23.66 | 3.7610 | 2.3 | (1,-2,1,0) |
| 23.66 | 3.7610 | 4.7 | (2,-1,-1,0) |
| 26.77 | 3.3301 | 33.5 | (1,0,-1,12) |
| 27.38 | 3.2571 | 100.0 | (2,0,-2,0) |
| 33.20 | 2.6987 | 19.0 | (2,-1,-1,12) |
| 36.02 | 2.4932 | 36.5 | (2,0,-2,12) |
| 36.49 | 2.4621 | 1.1 | (3,-1,-2,0) |
| 41.59 | 2.1714 | 1.6 | (3,-3,0,0) |
| 43.55 | 2.0781 | 9.8 | (3,-1,-2,12) |
| 46.90 | 1.9373 | 11.1 | (0,0,0,24) |
| 48.03 | 1.8942 | 8.7 | (3,0,-3,12) |
| 48.40 | 1.8805 | 25.4 | (4,-2,-2,0) |
| 49.06 | 1.8569 | 2.1 | (1,0,-1,24) |
| 50.52 | 1.8067 | 2.2 | (4,-1,-3,0) |
| 53.18 | 1.7223 | 1.6 | (2,-1,-1,24) |
| 54.22 | 1.6918 | 16.2 | (4,-2,-2,12) |
| 55.16 | 1.6650 | 28.4 | (2,0,-2,24) |
| 56.17 | 1.6374 | 3.2 | (3,-4,1,12) |
| 56.17 | 1.6374 | 6.5 | (4,-1,-3,12) |
| 56.51 | 1.6285 | 15.7 | (4,0,-4,0) |
| 61.79 | 1.5013 | 7.3 | (4,-4,0,12) |
能量属性
形成能/原子
-2.23565
eV/atom
能量/原子
-8.79849
eV/atom
凸包距离
0.0022
eV/atom
未修正能量
-7.2792
eV/atom
体积/原子
14.79
ų
c/a 比
6.1813
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
3.9810
μB
磁有序
FiM
磁性位点数
24
磁化强度/体积
0.001750
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 · 0.701
元素家族
Metalloid-Nonmetal
溶质分数
0.299
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
0.7662
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.3698
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
56.298%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7347
越小混合越稳定
VEC
4.273
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.6974
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-705830
参考引用
The crystal structure and related material properties of Rb5(WO3)18 were obtained from the Materials Project database (MP-ID: mp-705830, 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_Rb5(WO3)18
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52191102
_cell_length_b 7.52191156
_cell_length_c 46.49549768
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000228
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5(WO3)18
_chemical_formula_sum 'Rb10 W36 O108'
_cell_volume 2278.23194308
_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
Rb Rb0 1 -0.00000000 -0.00000000 0.58325311 1.0
Rb Rb1 1 -0.00000000 -0.00000000 0.24511970 1.0
Rb Rb2 1 -0.00000000 -0.00000000 0.33290202 1.0
Rb Rb3 1 -0.00000000 -0.00000000 0.41663436 1.0
Rb Rb4 1 -0.00000000 -0.00000000 0.49969896 1.0
Rb Rb5 1 -0.00000000 -0.00000000 0.66684259 1.0
Rb Rb6 1 -0.00000000 -0.00000000 0.75012181 1.0
Rb Rb7 1 -0.00000000 -0.00000000 0.83385317 1.0
Rb Rb8 1 -0.00000000 -0.00000000 0.92158286 1.0
Rb Rb9 1 -0.00000000 -0.00000000 0.08334050 1.0
W W10 1 0.00000000 0.49794982 0.04157785 1.0
W W11 1 0.00000000 0.49834656 0.20815086 1.0
W W12 1 1.00000000 0.50033969 0.37512343 1.0
W W13 1 0.00000000 0.50009348 0.54150854 1.0
W W14 1 1.00000000 0.50035897 0.70855383 1.0
W W15 1 0.00000000 0.49994549 0.87497995 1.0
W W16 1 0.49794982 1.00000000 0.04157785 1.0
W W17 1 0.50189304 0.00000000 0.12506918 1.0
W W18 1 0.49958349 1.00000000 0.45815976 1.0
W W19 1 0.49991352 0.00000000 0.62507475 1.0
W W20 1 0.49810696 0.49810696 0.12506918 1.0
W W21 1 0.49986900 0.49986900 0.29166611 1.0
W W22 1 0.50041651 0.50041651 0.45815976 1.0
W W23 1 0.50008648 0.50008648 0.62507475 1.0
W W24 1 0.50036579 0.50036579 0.79165272 1.0
W W25 1 0.49832296 0.49832296 0.95848370 1.0
W W26 1 0.50205018 0.50205018 0.04157785 1.0
W W27 1 0.50165344 0.50165344 0.20815086 1.0
W W28 1 0.49966031 0.49966031 0.37512343 1.0
W W29 1 0.49990652 0.49990652 0.54150854 1.0
W W30 1 0.50005451 0.50005451 0.87497995 1.0
W W31 1 0.49964103 0.49964103 0.70855383 1.0
W W32 1 0.49834656 1.00000000 0.20815086 1.0
W W33 1 0.50033969 0.00000000 0.37512343 1.0
W W34 1 0.50009348 1.00000000 0.54150854 1.0
W W35 1 0.50035897 0.00000000 0.70855383 1.0
W W36 1 0.49994549 1.00000000 0.87497995 1.0
W W37 1 0.50013100 0.00000000 0.29166611 1.0
W W38 1 0.49963421 1.00000000 0.79165272 1.0
W W39 1 0.50167704 0.00000000 0.95848370 1.0
W W40 1 1.00000000 0.50189304 0.12506918 1.0
W W41 1 1.00000000 0.50013100 0.29166611 1.0
W W42 1 0.00000000 0.49958349 0.45815976 1.0
W W43 1 0.00000000 0.49991352 0.62507475 1.0
W W44 1 0.00000000 0.49963421 0.79165272 1.0
W W45 1 1.00000000 0.50167704 0.95848370 1.0
O O46 1 0.00000000 0.50003328 0.00005585 1.0
O O47 1 0.00000000 0.50010451 0.33287867 1.0
O O48 1 0.00000000 0.49992544 0.16663594 1.0
O O49 1 -0.00000000 0.50005995 0.66637501 1.0
O O50 1 0.21177578 0.78732696 0.04197039 1.0
O O51 1 0.21153452 0.78755633 0.20859351 1.0
O O52 1 0.21014959 0.79006780 0.37472107 1.0
O O53 1 0.21012458 0.78990704 0.54184821 1.0
O O54 1 0.21024023 0.78997754 0.70823547 1.0
O O55 1 0.21045973 0.78959631 0.87516373 1.0
O O56 1 0.21263095 0.78816797 0.12471856 1.0
O O57 1 0.21038233 0.78958663 0.29148453 1.0
O O58 1 0.20984792 0.78984547 0.45841697 1.0
O O59 1 0.21014064 0.78983470 0.62490711 1.0
O O60 1 0.21005087 0.78970788 0.79185454 1.0
O O61 1 0.21243635 0.78846544 0.95808569 1.0
O O62 1 0.21183203 0.42446298 0.12471856 1.0
O O63 1 0.21041337 0.42079570 0.29148453 1.0
O O64 1 0.21015453 0.42000146 0.45841697 1.0
O O65 1 0.21016530 0.42030594 0.62490711 1.0
O O66 1 0.21029212 0.42034299 0.79185454 1.0
O O67 1 0.21153456 0.42397091 0.95808569 1.0
O O68 1 0.49996312 0.00000000 0.08335491 1.0
O O69 1 0.50001798 0.00000000 0.58337456 1.0
O O70 1 0.21267304 0.42444882 0.04197039 1.0
O O71 1 0.21244367 0.42397818 0.20859351 1.0
O O72 1 0.20993220 0.42008180 0.37472107 1.0
O O73 1 0.21009296 0.42021754 0.54184821 1.0
O O74 1 0.21002246 0.42026369 0.70823547 1.0
O O75 1 0.21040369 0.42086342 0.87516373 1.0
O O76 1 0.57555118 0.78822422 0.04197039 1.0
O O77 1 0.57602182 0.78846548 0.20859351 1.0
O O78 1 0.57991820 0.78985041 0.37472107 1.0
O O79 1 0.57978246 0.78987542 0.54184821 1.0
O O80 1 0.57973631 0.78975977 0.70823547 1.0
O O81 1 0.57913658 0.78954027 0.87516373 1.0
O O82 1 0.57553702 0.78736905 0.12471856 1.0
O O83 1 0.57920430 0.78961767 0.29148453 1.0
O O84 1 0.57999854 0.79015208 0.45841697 1.0
O O85 1 0.57969406 0.78985936 0.62490711 1.0
O O86 1 0.57965701 0.78994913 0.79185454 1.0
O O87 1 0.57602909 0.78756365 0.95808569 1.0
O O88 1 0.50003688 0.50003688 0.08335491 1.0
O O89 1 0.50057628 0.50057628 0.24999290 1.0
O O90 1 0.49998202 0.49998202 0.58337456 1.0
O O91 1 0.50007148 0.50007148 0.41644488 1.0
O O92 1 0.49998476 0.49998476 0.74992742 1.0
O O93 1 0.49943896 0.49943896 0.91669493 1.0
O O94 1 0.49996672 0.49996672 0.00005585 1.0
O O95 1 0.50007456 0.50007456 0.16663594 1.0
O O96 1 0.49989549 0.49989549 0.33287867 1.0
O O97 1 0.50010939 0.50010939 0.50042906 1.0
O O98 1 0.49994005 0.49994005 0.66637501 1.0
O O99 1 0.50011270 0.50011270 0.83383027 1.0
O O100 1 0.42444882 0.21267304 0.04197039 1.0
O O101 1 0.42397818 0.21244367 0.20859351 1.0
O O102 1 0.42008180 0.20993220 0.37472107 1.0
O O103 1 0.42021754 0.21009296 0.54184821 1.0
O O104 1 0.42026369 0.21002246 0.70823547 1.0
O O105 1 0.42086342 0.21040369 0.87516373 1.0
O O106 1 0.42446298 0.21183203 0.12471856 1.0
O O107 1 0.42079570 0.21041337 0.29148453 1.0
O O108 1 0.42000146 0.21015453 0.45841697 1.0
O O109 1 0.42030594 0.21016530 0.62490711 1.0
O O110 1 0.42034299 0.21029212 0.79185454 1.0
O O111 1 0.42397091 0.21153456 0.95808569 1.0
O O112 1 0.78736905 0.57553702 0.12471856 1.0
O O113 1 0.78961767 0.57920430 0.29148453 1.0
O O114 1 0.79015208 0.57999854 0.45841697 1.0
O O115 1 0.78985936 0.57969406 0.62490711 1.0
O O116 1 0.78994913 0.57965701 0.79185454 1.0
O O117 1 0.78756365 0.57602909 0.95808569 1.0
O O118 1 0.50003328 0.00000000 0.00005585 1.0
O O119 1 0.49992544 0.00000000 0.16663594 1.0
O O120 1 0.50010451 1.00000000 0.33287867 1.0
O O121 1 0.49989061 0.00000000 0.50042906 1.0
O O122 1 0.50005995 1.00000000 0.66637501 1.0
O O123 1 0.49988730 0.00000000 0.83383027 1.0
O O124 1 0.49992852 1.00000000 0.41644488 1.0
O O125 1 0.49942372 1.00000000 0.24999290 1.0
O O126 1 0.50001524 0.00000000 0.74992742 1.0
O O127 1 0.50056104 0.00000000 0.91669493 1.0
O O128 1 0.78822422 0.57555118 0.04197039 1.0
O O129 1 0.78846548 0.57602182 0.20859351 1.0
O O130 1 0.78985041 0.57991820 0.37472107 1.0
O O131 1 0.78987542 0.57978246 0.54184821 1.0
O O132 1 0.78975977 0.57973631 0.70823547 1.0
O O133 1 0.78954027 0.57913658 0.87516373 1.0
O O134 1 0.78732696 0.21177578 0.04197039 1.0
O O135 1 0.78755633 0.21153452 0.20859351 1.0
O O136 1 0.79006780 0.21014959 0.37472107 1.0
O O137 1 0.78990704 0.21012458 0.54184821 1.0
O O138 1 0.78997754 0.21024023 0.70823547 1.0
O O139 1 0.78959631 0.21045973 0.87516373 1.0
O O140 1 0.78816797 0.21263095 0.12471856 1.0
O O141 1 0.78958663 0.21038233 0.29148453 1.0
O O142 1 0.78984547 0.20984792 0.45841697 1.0
O O143 1 0.78983470 0.21014064 0.62490711 1.0
O O144 1 0.78970788 0.21005087 0.79185454 1.0
O O145 1 0.78846544 0.21243635 0.95808569 1.0
O O146 1 0.00000000 0.49996312 0.08335491 1.0
O O147 1 0.00000000 0.49942372 0.24999290 1.0
O O148 1 -0.00000000 0.49992852 0.41644488 1.0
O O149 1 0.00000000 0.50001524 0.74992742 1.0
O O150 1 0.00000000 0.50001798 0.58337456 1.0
O O151 1 0.00000000 0.50056104 0.91669493 1.0
O O152 1 0.00000000 0.49989061 0.50042906 1.0
O O153 1 -0.00000000 0.49988730 0.83383027 1.0
