Rb(WO3)4
传统材料 TRAMP-ID: mp-706249 · 空间群: P6/mmm (#191)
基础信息
化学式
Rb(WO3)4
MP-ID
mp-706249
元素数
3
位点数
153
密度
6.6558
g/cm³
体积
2,274.19
ų
晶胞参数 a
7.5159
Å
晶胞参数 b
7.5159
Å
晶胞参数 c
46.4875
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
能量属性
形成能/原子
-2.23442
eV/atom
能量/原子
-8.83375
eV/atom
凸包距离
0.0015
eV/atom
未修正能量
-7.3046
eV/atom
体积/原子
14.86
ų
c/a 比
6.1853
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
3.5138
μB
磁有序
FM
磁性位点数
12
磁化强度/体积
0.001550
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 · 0.706
元素家族
N/A
溶质分数
0.294
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.657
家族
O-rich Multi-Component
基质元素
O · 0.706
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-706249
参考引用
The crystal structure and related material properties of Rb(WO3)4 were obtained from the Materials Project database (MP-ID: mp-706249, 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_Rb(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51587230
_cell_length_b 7.51587282
_cell_length_c 46.48754290
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000227
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb(WO3)4
_chemical_formula_sum 'Rb9 W36 O108'
_cell_volume 2274.18624789
_cell_formula_units_Z 9
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 0.41255069 1.0
Rb Rb1 1 0.00000000 0.00000000 0.74987007 1.0
Rb Rb2 1 0.00000000 0.00000000 0.83365608 1.0
Rb Rb3 1 0.00000000 0.00000000 0.24994005 1.0
Rb Rb4 1 0.00000000 0.00000000 0.49967690 1.0
Rb Rb5 1 0.00000000 0.00000000 0.58346350 1.0
Rb Rb6 1 0.00000000 0.00000000 0.66666669 1.0
Rb Rb7 1 0.00000000 0.00000000 0.92078504 1.0
Rb Rb8 1 0.00000000 0.00000000 0.08339199 1.0
W W9 1 1.00000000 0.50390082 0.12509329 1.0
W W10 1 1.00000000 0.50370500 0.29164235 1.0
W W11 1 1.00000000 0.50130919 0.45830508 1.0
W W12 1 -0.00000000 0.50046636 0.62508741 1.0
W W13 1 -0.00000000 0.50072635 0.79150550 1.0
W W14 1 1.00000000 0.50306772 0.95856001 1.0
W W15 1 0.49607264 1.00000000 0.20823777 1.0
W W16 1 0.49688160 1.00000000 0.37477889 1.0
W W17 1 0.49609918 0.49609918 0.12509329 1.0
W W18 1 0.49629500 0.49629500 0.29164235 1.0
W W19 1 0.49869081 0.49869081 0.45830508 1.0
W W20 1 0.49953364 0.49953364 0.62508741 1.0
W W21 1 0.49927365 0.49927365 0.79150550 1.0
W W22 1 0.49693228 0.49693228 0.95856001 1.0
W W23 1 0.50366584 0.50366584 0.04168797 1.0
W W24 1 0.50392736 0.50392736 0.20823777 1.0
W W25 1 0.50311840 0.50311840 0.37477889 1.0
W W26 1 0.50071118 0.50071118 0.54182939 1.0
W W27 1 0.50051224 0.50051224 0.70824538 1.0
W W28 1 0.50132692 0.50132692 0.87503055 1.0
W W29 1 0.49633416 1.00000000 0.04168797 1.0
W W30 1 0.49928882 0.00000000 0.54182939 1.0
W W31 1 0.49948776 0.00000000 0.70824538 1.0
W W32 1 0.49867308 1.00000000 0.87503055 1.0
W W33 1 0.50390082 0.00000000 0.12509329 1.0
W W34 1 0.50370500 0.00000000 0.29164235 1.0
W W35 1 0.50130919 0.00000000 0.45830508 1.0
W W36 1 0.50046636 1.00000000 0.62508741 1.0
W W37 1 0.50306772 0.00000000 0.95856001 1.0
W W38 1 0.50072635 1.00000000 0.79150550 1.0
W W39 1 0.00000000 0.49633416 0.04168797 1.0
W W40 1 0.00000000 0.49607264 0.20823777 1.0
W W41 1 0.00000000 0.49688160 0.37477889 1.0
W W42 1 0.00000000 0.49928882 0.54182939 1.0
W W43 1 0.00000000 0.49948776 0.70824538 1.0
W W44 1 0.00000000 0.49867308 0.87503055 1.0
O O45 1 0.21125365 0.78712819 0.04195061 1.0
O O46 1 0.21121848 0.78711863 0.20859900 1.0
O O47 1 0.21108359 0.78739443 0.37533095 1.0
O O48 1 0.20984133 0.78982743 0.54145464 1.0
O O49 1 0.20967121 0.79011052 0.70842699 1.0
O O50 1 0.20998907 0.78948295 0.87505812 1.0
O O51 1 0.21288550 0.78877702 0.12473412 1.0
O O52 1 0.21286878 0.78875147 0.29138380 1.0
O O53 1 0.21051583 0.79001067 0.45827297 1.0
O O54 1 0.20989500 0.79032649 0.62490595 1.0
O O55 1 0.21016740 0.79016242 0.79188039 1.0
O O56 1 0.21260708 0.78891653 0.95800180 1.0
O O57 1 0.21122298 0.42410848 0.12473412 1.0
O O58 1 0.21124853 0.42411731 0.29138380 1.0
O O59 1 0.20998933 0.42050517 0.45827297 1.0
O O60 1 0.20967351 0.41956852 0.62490595 1.0
O O61 1 0.20983758 0.42000498 0.79188039 1.0
O O62 1 0.21108347 0.42369054 0.95800180 1.0
O O63 1 0.49949717 1.00000000 0.41670960 1.0
O O64 1 0.50006991 0.00000000 0.75024947 1.0
O O65 1 0.49991806 1.00000000 0.83365591 1.0
O O66 1 0.21287181 0.42412546 0.04195061 1.0
O O67 1 0.21288137 0.42409986 0.20859900 1.0
O O68 1 0.21260557 0.42368916 0.37533095 1.0
O O69 1 0.21017257 0.42001389 0.54145464 1.0
O O70 1 0.20988948 0.41956070 0.70842699 1.0
O O71 1 0.21051705 0.42050612 0.87505812 1.0
O O72 1 0.57590014 0.78878152 0.20859900 1.0
O O73 1 0.57587454 0.78874635 0.04195061 1.0
O O74 1 0.57631084 0.78891641 0.37533095 1.0
O O75 1 0.57998611 0.79015867 0.54145464 1.0
O O76 1 0.57949388 0.79001093 0.87505812 1.0
O O77 1 0.58043930 0.79032879 0.70842699 1.0
O O78 1 0.57589152 0.78711450 0.12473412 1.0
O O79 1 0.57588269 0.78713122 0.29138380 1.0
O O80 1 0.57949483 0.78948417 0.45827297 1.0
O O81 1 0.58043148 0.79010500 0.62490595 1.0
O O82 1 0.57630946 0.78739292 0.95800180 1.0
O O83 1 0.57999502 0.78983260 0.79188039 1.0
O O84 1 0.50000328 0.50000328 0.08337925 1.0
O O85 1 0.50050283 0.50050283 0.41670960 1.0
O O86 1 0.49999583 0.49999583 0.24995521 1.0
O O87 1 0.49996601 0.49996601 -0.00002071 1.0
O O88 1 0.49993009 0.49993009 0.75024947 1.0
O O89 1 0.50000005 0.50000005 0.16666681 1.0
O O90 1 0.50003401 0.50003401 0.33335270 1.0
O O91 1 0.50007171 0.50007171 0.58308517 1.0
O O92 1 0.49991743 0.49991743 0.49967524 1.0
O O93 1 0.50008194 0.50008194 0.83365591 1.0
O O94 1 0.49950025 0.49950025 0.91662051 1.0
O O95 1 0.49999984 0.49999984 0.66666825 1.0
O O96 1 0.42412546 0.21287181 0.04195061 1.0
O O97 1 0.42409986 0.21288137 0.20859900 1.0
O O98 1 0.42368916 0.21260557 0.37533095 1.0
O O99 1 0.42001389 0.21017257 0.54145464 1.0
O O100 1 0.41956070 0.20988948 0.70842699 1.0
O O101 1 0.42050612 0.21051705 0.87505812 1.0
O O102 1 0.42410848 0.21122298 0.12473412 1.0
O O103 1 0.42411731 0.21124853 0.29138380 1.0
O O104 1 0.42050517 0.20998933 0.45827297 1.0
O O105 1 0.41956852 0.20967351 0.62490595 1.0
O O106 1 0.42369054 0.21108347 0.95800180 1.0
O O107 1 0.42000498 0.20983758 0.79188039 1.0
O O108 1 0.78711450 0.57589152 0.12473412 1.0
O O109 1 0.78713122 0.57588269 0.29138380 1.0
O O110 1 0.78948417 0.57949483 0.45827297 1.0
O O111 1 0.79010500 0.58043148 0.62490595 1.0
O O112 1 0.78983260 0.57999502 0.79188039 1.0
O O113 1 0.78739292 0.57630946 0.95800180 1.0
O O114 1 0.50003399 0.00000000 -0.00002071 1.0
O O115 1 0.49999672 1.00000000 0.08337925 1.0
O O116 1 0.50000417 0.00000000 0.24995521 1.0
O O117 1 0.49996599 1.00000000 0.33335270 1.0
O O118 1 0.49999995 0.00000000 0.16666681 1.0
O O119 1 0.50000016 -0.00000000 0.66666825 1.0
O O120 1 0.49992829 1.00000000 0.58308517 1.0
O O121 1 0.50008257 0.00000000 0.49967524 1.0
O O122 1 0.50049975 0.00000000 0.91662051 1.0
O O123 1 0.78874635 0.57587454 0.04195061 1.0
O O124 1 0.78878152 0.57590014 0.20859900 1.0
O O125 1 0.78891641 0.57631084 0.37533095 1.0
O O126 1 0.79015867 0.57998611 0.54145464 1.0
O O127 1 0.79032879 0.58043930 0.70842699 1.0
O O128 1 0.79001093 0.57949388 0.87505812 1.0
O O129 1 0.78712819 0.21125365 0.04195061 1.0
O O130 1 0.78711863 0.21121848 0.20859900 1.0
O O131 1 0.78739443 0.21108359 0.37533095 1.0
O O132 1 0.78982743 0.20984133 0.54145464 1.0
O O133 1 0.79011052 0.20967121 0.70842699 1.0
O O134 1 0.78948295 0.20998907 0.87505812 1.0
O O135 1 0.78877702 0.21288550 0.12473412 1.0
O O136 1 0.78875147 0.21286878 0.29138380 1.0
O O137 1 0.79001067 0.21051583 0.45827297 1.0
O O138 1 0.79032649 0.20989500 0.62490595 1.0
O O139 1 0.79016242 0.21016740 0.79188039 1.0
O O140 1 0.78891653 0.21260708 0.95800180 1.0
O O141 1 0.00000000 0.49999672 0.08337925 1.0
O O142 1 -0.00000000 0.50003399 -0.00002071 1.0
O O143 1 -0.00000000 0.49949717 0.41670960 1.0
O O144 1 -0.00000000 0.50000417 0.24995521 1.0
O O145 1 -0.00000000 0.49999995 0.16666681 1.0
O O146 1 0.00000000 0.49996599 0.33335270 1.0
O O147 1 0.00000000 0.49992829 0.58308517 1.0
O O148 1 0.00000000 0.50008257 0.49967524 1.0
O O149 1 -0.00000000 0.50006991 0.75024947 1.0
O O150 1 0.00000000 0.50000016 0.66666825 1.0
O O151 1 -0.00000000 0.49991806 0.83365591 1.0
O O152 1 0.00000000 0.50049975 0.91662051 1.0