Rb5Mo18S19
传统材料 TRAMP-ID: mp-669350 · 空间群: R-3 (#148)
基础信息
化学式
Rb5Mo18S19
MP-ID
mp-669350
元素数
3
位点数
84
密度
4.8464
g/cm³
体积
1,893.75
ų
晶胞参数 a
26.5416
Å
晶胞参数 b
26.5416
Å
晶胞参数 c
26.5416
Å
α 角
19.89
°
β 角
19.89
°
γ 角
19.89
°
空间群
R-3
点群
-3
晶体系统
Trigonal
Bravais 格子
hR
稳定性
No
堆积分数
-
能量属性
形成能/原子
-1.01772
eV/atom
能量/原子
-7.65427
eV/atom
凸包距离
0.0043
eV/atom
未修正能量
-7.4267
eV/atom
体积/原子
22.54
ų
c/a 比
1.0000
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
0.0008
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
S · 0.452
元素家族
N/A
溶质分数
0.548
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.493
家族
S-rich Multi-Component
基质元素
S · 0.452
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-669350
参考引用
The crystal structure and related material properties of Rb5Mo18S19 were obtained from the Materials Project database (MP-ID: mp-669350, 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
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Rb5Mo18S19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 26.54158247
_cell_length_b 26.54158257
_cell_length_c 26.54158239
_cell_angle_alpha 19.89390399
_cell_angle_beta 19.89390335
_cell_angle_gamma 19.89390316
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb5Mo18S19
_chemical_formula_sum 'Rb10 Mo36 S38'
_cell_volume 1893.75076796
_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 0.72678311 0.72678311 0.72678311 1.0
Rb Rb1 1 0.96491353 0.96491353 0.96491353 1.0
Rb Rb2 1 0.90591199 0.90591199 0.90591199 1.0
Rb Rb3 1 0.84762149 0.84762149 0.84762149 1.0
Rb Rb4 1 0.78899659 0.78899659 0.78899659 1.0
Rb Rb5 1 0.15237851 0.15237851 0.15237851 1.0
Rb Rb6 1 0.03508647 0.03508647 0.03508647 1.0
Rb Rb7 1 0.09408801 0.09408801 0.09408801 1.0
Rb Rb8 1 0.27321689 0.27321689 0.27321689 1.0
Rb Rb9 1 0.21100341 0.21100341 0.21100341 1.0
Mo Mo10 1 0.27301009 0.60713342 0.40604152 1.0
Mo Mo11 1 0.51880130 0.38807540 0.72179848 1.0
Mo Mo12 1 0.46083816 0.33152238 0.66507916 1.0
Mo Mo13 1 0.63768368 0.50128094 0.83376920 1.0
Mo Mo14 1 0.45132006 0.64575507 0.78761429 1.0
Mo Mo15 1 0.38807540 0.72179848 0.51880130 1.0
Mo Mo16 1 0.54867994 0.35424493 0.21238571 1.0
Mo Mo17 1 0.66847762 0.33492084 0.53916184 1.0
Mo Mo18 1 0.72179848 0.51880130 0.38807540 1.0
Mo Mo19 1 0.21238571 0.54867994 0.35424493 1.0
Mo Mo20 1 0.40604152 0.27301009 0.60713342 1.0
Mo Mo21 1 0.61192460 0.27820152 0.48119870 1.0
Mo Mo22 1 0.77804601 0.57899655 0.44264713 1.0
Mo Mo23 1 0.48119870 0.61192460 0.27820152 1.0
Mo Mo24 1 0.59395848 0.72698991 0.39286658 1.0
Mo Mo25 1 0.55735287 0.22195399 0.42100345 1.0
Mo Mo26 1 0.22195399 0.42100345 0.55735287 1.0
Mo Mo27 1 0.39286658 0.59395848 0.72698991 1.0
Mo Mo28 1 0.44264713 0.77804601 0.57899655 1.0
Mo Mo29 1 0.33152238 0.66507916 0.46083816 1.0
Mo Mo30 1 0.60713342 0.40604152 0.27301009 1.0
Mo Mo31 1 0.49871906 0.16623080 0.36231632 1.0
Mo Mo32 1 0.64575507 0.78761429 0.45132006 1.0
Mo Mo33 1 0.27820152 0.48119870 0.61192460 1.0
Mo Mo34 1 0.78761429 0.45132006 0.64575507 1.0
Mo Mo35 1 0.16623080 0.36231632 0.49871906 1.0
Mo Mo36 1 0.33492084 0.53916184 0.66847762 1.0
Mo Mo37 1 0.83376920 0.63768368 0.50128094 1.0
Mo Mo38 1 0.72698991 0.39286658 0.59395848 1.0
Mo Mo39 1 0.53916184 0.66847762 0.33492084 1.0
Mo Mo40 1 0.66507916 0.46083816 0.33152238 1.0
Mo Mo41 1 0.50128094 0.83376920 0.63768368 1.0
Mo Mo42 1 0.36231632 0.49871906 0.16623080 1.0
Mo Mo43 1 0.57899655 0.44264713 0.77804601 1.0
Mo Mo44 1 0.42100345 0.55735287 0.22195399 1.0
Mo Mo45 1 0.35424493 0.21238571 0.54867994 1.0
S S46 1 0.73436335 0.35874658 0.10801252 1.0
S S47 1 0.69323042 0.94428285 0.32734486 1.0
S S48 1 0.04429321 0.40444875 0.66590265 1.0
S S49 1 0.77334854 0.14852048 0.53522630 1.0
S S50 1 0.30676958 0.05571715 0.67265514 1.0
S S51 1 0.68130878 0.68130878 0.68130878 1.0
S S52 1 0.33409735 0.95570679 0.59555125 1.0
S S53 1 0.31869122 0.31869122 0.31869122 1.0
S S54 1 0.22665146 0.85147952 0.46477370 1.0
S S55 1 0.14852048 0.53522630 0.77334854 1.0
S S56 1 0.52600908 0.28132954 0.90634551 1.0
S S57 1 0.10801252 0.73436335 0.35874658 1.0
S S58 1 0.94428285 0.32734486 0.69323042 1.0
S S59 1 0.28132954 0.90634551 0.52600908 1.0
S S60 1 0.40444875 0.66590265 0.04429321 1.0
S S61 1 0.90634551 0.52600908 0.28132954 1.0
S S62 1 0.59555125 0.33409735 0.95570679 1.0
S S63 1 0.53522630 0.77334854 0.14852048 1.0
S S64 1 0.85147952 0.46477370 0.22665146 1.0
S S65 1 0.67265514 0.30676958 0.05571715 1.0
S S66 1 0.79412942 0.40931893 0.16860390 1.0
S S67 1 0.09365449 0.47399092 0.71867046 1.0
S S68 1 0.26563665 0.64125342 0.89198748 1.0
S S69 1 0.89198748 0.26563665 0.64125342 1.0
S S70 1 0.32734486 0.69323042 0.94428285 1.0
S S71 1 0.95570679 0.59555125 0.33409735 1.0
S S72 1 0.40931893 0.16860390 0.79412942 1.0
S S73 1 0.59068107 0.83139610 0.20587058 1.0
S S74 1 0.35874658 0.10801252 0.73436335 1.0
S S75 1 0.83139610 0.20587058 0.59068107 1.0
S S76 1 0.47399092 0.71867046 0.09365449 1.0
S S77 1 0.64125342 0.89198748 0.26563665 1.0
S S78 1 0.71867046 0.09365449 0.47399092 1.0
S S79 1 0.05571715 0.67265514 0.30676958 1.0
S S80 1 0.46477370 0.22665146 0.85147952 1.0
S S81 1 0.66590265 0.04429321 0.40444875 1.0
S S82 1 0.20587058 0.59068107 0.83139610 1.0
S S83 1 0.16860390 0.79412942 0.40931893 1.0