基础信息
化学式
Rb2(WO3)9
MP-ID
mp-531981
元素数
3
位点数
152
密度
6.5834
g/cm³
体积
2,277.61
ų
晶胞参数 a
7.5242
Å
晶胞参数 b
7.5242
Å
晶胞参数 c
46.4552
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P-62m
点群
-6m2
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 | 46.4552 | 7.9 | (0,0,0,1) |
| 13.59 | 6.5161 | 33.3 | (1,0,-1,0) |
| 22.97 | 3.8713 | 40.0 | (0,0,0,12) |
| 23.65 | 3.7621 | 8.9 | (2,-1,-1,0) |
| 26.79 | 3.3282 | 31.2 | (1,0,-1,12) |
| 27.37 | 3.2581 | 100.0 | (2,0,-2,0) |
| 33.21 | 2.6980 | 11.7 | (1,1,-2,12) |
| 33.21 | 2.6980 | 5.9 | (2,-1,-1,12) |
| 36.03 | 2.4927 | 41.0 | (2,0,-2,12) |
| 36.48 | 2.4629 | 1.7 | (3,-1,-2,0) |
| 41.58 | 2.1720 | 1.0 | (0,3,-3,0) |
| 41.58 | 2.1720 | 2.0 | (3,0,-3,0) |
| 43.55 | 2.0780 | 7.3 | (3,-2,-1,12) |
| 43.55 | 2.0780 | 1.5 | (3,-1,-2,12) |
| 46.94 | 1.9356 | 11.2 | (0,0,0,24) |
| 48.03 | 1.8943 | 5.4 | (3,-3,0,12) |
| 48.03 | 1.8943 | 2.7 | (3,0,-3,12) |
| 48.39 | 1.8810 | 8.5 | (2,-4,2,0) |
| 48.39 | 1.8810 | 16.9 | (4,-2,-2,0) |
| 49.10 | 1.8555 | 1.7 | (1,0,-1,24) |
| 50.50 | 1.8072 | 1.4 | (3,-4,1,0) |
| 50.50 | 1.8072 | 1.4 | (4,-1,-3,0) |
| 53.22 | 1.7212 | 2.0 | (2,-1,-1,24) |
| 54.21 | 1.6919 | 6.0 | (2,-4,2,12) |
能量属性
形成能/原子
-2.23184
eV/atom
能量/原子
-8.86813
eV/atom
凸包距离
0.0021
eV/atom
未修正能量
-7.3289
eV/atom
体积/原子
14.98
ų
c/a 比
6.1741
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
2.0004
μB
磁有序
FiM
磁性位点数
11
磁化强度/体积
0.000880
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 · 0.711
元素家族
Metalloid-Nonmetal
溶质分数
0.289
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
0.7389
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.1435
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
54.670%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6947
越小混合越稳定
VEC
4.316
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
0.6726
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-531981
参考引用
The crystal structure and related material properties of Rb2(WO3)9 were obtained from the Materials Project database (MP-ID: mp-531981, 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_Rb2(WO3)9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52415498
_cell_length_b 7.52415582
_cell_length_c 46.45515367
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000044
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2(WO3)9
_chemical_formula_sum 'Rb8 W36 O108'
_cell_volume 2277.61358349
_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
Rb Rb0 1 -0.00000000 0.00000000 0.00409495 1.0
Rb Rb1 1 -0.00000000 0.00000000 0.16704813 1.0
Rb Rb2 1 -0.00000000 0.00000000 0.41628587 1.0
Rb Rb3 1 -0.00000000 0.00000000 0.66655878 1.0
Rb Rb4 1 -0.00000000 0.00000000 0.57923805 1.0
Rb Rb5 1 -0.00000000 0.00000000 0.75043387 1.0
Rb Rb6 1 -0.00000000 0.00000000 0.83289913 1.0
Rb Rb7 1 -0.00000000 0.00000000 0.91677522 1.0
W W8 1 0.00000000 0.49687389 0.04200808 1.0
W W9 1 0.00000000 0.49532206 0.20866017 1.0
W W10 1 0.00000000 0.49532206 0.37467283 1.0
W W11 1 0.00000000 0.49687389 0.54132592 1.0
W W12 1 0.00000000 0.49912216 0.70846042 1.0
W W13 1 0.00000000 0.49912216 0.87487258 1.0
W W14 1 0.49595256 0.49595256 0.12510124 1.0
W W15 1 0.49292703 0.49292703 0.29166700 1.0
W W16 1 0.49595256 0.49595256 0.45823176 1.0
W W17 1 0.49832780 0.49832780 0.62487777 1.0
W W18 1 0.49991185 0.49991185 0.79166700 1.0
W W19 1 0.49832780 0.49832780 0.95845523 1.0
W W20 1 0.50312611 0.50312611 0.04200808 1.0
W W21 1 0.50467794 0.50467794 0.20866017 1.0
W W22 1 0.50467794 0.50467794 0.37467283 1.0
W W23 1 0.50312611 0.50312611 0.54132592 1.0
W W24 1 0.50087784 0.50087784 0.70846042 1.0
W W25 1 0.50087784 0.50087784 0.87487258 1.0
W W26 1 0.49687389 1.00000000 0.04200808 1.0
W W27 1 0.49532206 1.00000000 0.20866017 1.0
W W28 1 0.49532206 1.00000000 0.37467283 1.0
W W29 1 0.49687389 1.00000000 0.54132592 1.0
W W30 1 0.49912216 1.00000000 0.70846042 1.0
W W31 1 0.49912216 1.00000000 0.87487258 1.0
W W32 1 0.50404744 0.00000000 0.12510124 1.0
W W33 1 0.50707297 1.00000000 0.29166700 1.0
W W34 1 0.50404744 0.00000000 0.45823176 1.0
W W35 1 0.50167220 0.00000000 0.62487777 1.0
W W36 1 0.50008815 0.00000000 0.79166700 1.0
W W37 1 0.50167220 0.00000000 0.95845523 1.0
W W38 1 1.00000000 0.50404744 0.12510124 1.0
W W39 1 0.00000000 0.50707297 0.29166700 1.0
W W40 1 1.00000000 0.50404744 0.45823176 1.0
W W41 1 1.00000000 0.50008815 0.79166700 1.0
W W42 1 1.00000000 0.50167220 0.62487777 1.0
W W43 1 1.00000000 0.50167220 0.95845523 1.0
O O44 1 1.00000000 0.49949127 0.99993383 1.0
O O45 1 0.00000000 0.50017924 0.16656391 1.0
O O46 1 1.00000000 0.50058918 0.33359290 1.0
O O47 1 0.00000000 0.49989961 0.08330487 1.0
O O48 1 0.00000000 0.50008559 0.66625875 1.0
O O49 1 0.00000000 0.49989961 0.50002813 1.0
O O50 1 1.00000000 0.50058918 0.24974010 1.0
O O51 1 0.00000000 0.49985455 0.83399953 1.0
O O52 1 0.00000000 0.50017924 0.41677009 1.0
O O53 1 1.00000000 0.49949127 0.58339917 1.0
O O54 1 0.00000000 0.50008559 0.91707525 1.0
O O55 1 0.00000000 0.49985455 0.74933347 1.0
O O56 1 0.21117963 0.78715340 0.04131111 1.0
O O57 1 0.21121963 0.78685713 0.20783390 1.0
O O58 1 0.21121963 0.78685713 0.37549910 1.0
O O59 1 0.21117963 0.78715340 0.54202289 1.0
O O60 1 0.20981375 0.78969647 0.70778200 1.0
O O61 1 0.20981375 0.78969647 0.87555100 1.0
O O62 1 0.21315930 0.78872370 0.12518587 1.0
O O63 1 0.21548288 0.78773990 0.29166700 1.0
O O64 1 0.21315930 0.78872370 0.45814713 1.0
O O65 1 0.21081177 0.78994431 0.62488100 1.0
O O66 1 0.20970922 0.79030808 0.79166700 1.0
O O67 1 0.21081177 0.78994431 0.95845200 1.0
O O68 1 0.21127630 0.42443560 0.12518587 1.0
O O69 1 0.21226010 0.42774298 0.29166700 1.0
O O70 1 0.21127630 0.42443560 0.45814713 1.0
O O71 1 0.21005569 0.42086745 0.62488100 1.0
O O72 1 0.20969192 0.41940114 0.79166700 1.0
O O73 1 0.21005569 0.42086745 0.95845200 1.0
O O74 1 0.21284660 0.42402623 0.04131111 1.0
O O75 1 0.21314287 0.42436249 0.20783390 1.0
O O76 1 0.21314287 0.42436249 0.37549910 1.0
O O77 1 0.21284660 0.42402623 0.54202289 1.0
O O78 1 0.21030353 0.42011727 0.70778200 1.0
O O79 1 0.21030353 0.42011727 0.87555100 1.0
O O80 1 0.57597377 0.78882037 0.04131111 1.0
O O81 1 0.57563751 0.78878037 0.20783390 1.0
O O82 1 0.57563751 0.78878037 0.37549910 1.0
O O83 1 0.57597377 0.78882037 0.54202289 1.0
O O84 1 0.57988273 0.79018625 0.70778200 1.0
O O85 1 0.57988273 0.79018625 0.87555100 1.0
O O86 1 0.57556440 0.78684070 0.12518587 1.0
O O87 1 0.57225702 0.78451712 0.29166700 1.0
O O88 1 0.57556440 0.78684070 0.45814713 1.0
O O89 1 0.57913255 0.78918823 0.62488100 1.0
O O90 1 0.58059886 0.79029078 0.79166700 1.0
O O91 1 0.57913255 0.78918823 0.95845200 1.0
O O92 1 0.50050873 0.50050873 0.99993383 1.0
O O93 1 0.50010039 0.50010039 0.08330487 1.0
O O94 1 0.49982076 0.49982076 0.16656391 1.0
O O95 1 0.49941082 0.49941082 0.33359290 1.0
O O96 1 0.49982076 0.49982076 0.41677009 1.0
O O97 1 0.49941082 0.49941082 0.24974010 1.0
O O98 1 0.50014545 0.50014545 0.83399953 1.0
O O99 1 0.50010039 0.50010039 0.50002813 1.0
O O100 1 0.49991441 0.49991441 0.66625875 1.0
O O101 1 0.50050873 0.50050873 0.58339917 1.0
O O102 1 0.50014545 0.50014545 0.74933347 1.0
O O103 1 0.49991441 0.49991441 0.91707525 1.0
O O104 1 0.42402623 0.21284660 0.04131111 1.0
O O105 1 0.42436249 0.21314287 0.20783390 1.0
O O106 1 0.42436249 0.21314287 0.37549910 1.0
O O107 1 0.42402623 0.21284660 0.54202289 1.0
O O108 1 0.42011727 0.21030353 0.70778200 1.0
O O109 1 0.42011727 0.21030353 0.87555100 1.0
O O110 1 0.42443560 0.21127630 0.12518587 1.0
O O111 1 0.42774298 0.21226010 0.29166700 1.0
O O112 1 0.42443560 0.21127630 0.45814713 1.0
O O113 1 0.42086745 0.21005569 0.62488100 1.0
O O114 1 0.41940114 0.20969192 0.79166700 1.0
O O115 1 0.42086745 0.21005569 0.95845200 1.0
O O116 1 0.78684070 0.57556440 0.12518587 1.0
O O117 1 0.78451712 0.57225702 0.29166700 1.0
O O118 1 0.78684070 0.57556440 0.45814713 1.0
O O119 1 0.78918823 0.57913255 0.62488100 1.0
O O120 1 0.79029078 0.58059886 0.79166700 1.0
O O121 1 0.78918823 0.57913255 0.95845200 1.0
O O122 1 0.49949127 0.00000000 0.99993383 1.0
O O123 1 0.50017924 1.00000000 0.16656391 1.0
O O124 1 0.50058918 0.00000000 0.33359290 1.0
O O125 1 0.49989961 1.00000000 0.50002813 1.0
O O126 1 0.50008559 1.00000000 0.66625875 1.0
O O127 1 0.49985455 1.00000000 0.83399953 1.0
O O128 1 0.49989961 1.00000000 0.08330487 1.0
O O129 1 0.50017924 1.00000000 0.41677009 1.0
O O130 1 0.50058918 0.00000000 0.24974010 1.0
O O131 1 0.49949127 0.00000000 0.58339917 1.0
O O132 1 0.49985455 1.00000000 0.74933347 1.0
O O133 1 0.50008559 1.00000000 0.91707525 1.0
O O134 1 0.78882037 0.57597377 0.04131111 1.0
O O135 1 0.78878037 0.57563751 0.20783390 1.0
O O136 1 0.78878037 0.57563751 0.37549910 1.0
O O137 1 0.78882037 0.57597377 0.54202289 1.0
O O138 1 0.79018625 0.57988273 0.70778200 1.0
O O139 1 0.79018625 0.57988273 0.87555100 1.0
O O140 1 0.78715340 0.21117963 0.04131111 1.0
O O141 1 0.78685713 0.21121963 0.20783390 1.0
O O142 1 0.78685713 0.21121963 0.37549910 1.0
O O143 1 0.78715340 0.21117963 0.54202289 1.0
O O144 1 0.78969647 0.20981375 0.70778200 1.0
O O145 1 0.78969647 0.20981375 0.87555100 1.0
O O146 1 0.78872370 0.21315930 0.12518587 1.0
O O147 1 0.78773990 0.21548288 0.29166700 1.0
O O148 1 0.78872370 0.21315930 0.45814713 1.0
O O149 1 0.78994431 0.21081177 0.62488100 1.0
O O150 1 0.79030808 0.20970922 0.79166700 1.0
O O151 1 0.78994431 0.21081177 0.95845200 1.0
