Rb4Mo21S25
传统材料 TRAMP-ID: mp-579861 · 空间群: R-3c (#167)
基础信息
化学式
Rb4Mo21S25
MP-ID
mp-579861
元素数
3
位点数
100
密度
4.7896
g/cm³
体积
2,189.91
ų
晶胞参数 a
28.5719
Å
晶胞参数 b
28.5719
Å
晶胞参数 c
28.5719
Å
α 角
19.13
°
β 角
19.13
°
γ 角
19.13
°
空间群
R-3c
点群
-3m
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
-1.02241
eV/atom
能量/原子
-7.72472
eV/atom
凸包距离
0.0179
eV/atom
未修正能量
-7.4732
eV/atom
体积/原子
21.90
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
0.0000
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 · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.526
家族
S-rich Multi-Component
基质元素
S · 0.500
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-579861
参考引用
The crystal structure and related material properties of Rb4Mo21S25 were obtained from the Materials Project database (MP-ID: mp-579861, 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_Rb4Mo21S25
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 28.57187357
_cell_length_b 28.57187369
_cell_length_c 28.57187337
_cell_angle_alpha 19.13176970
_cell_angle_beta 19.13176901
_cell_angle_gamma 19.13176996
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb4Mo21S25
_chemical_formula_sum 'Rb8 Mo42 S50'
_cell_volume 2189.90940971
_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 0.10085003 0.10085003 0.10085003 1.0
Rb Rb1 1 0.66013356 0.66013356 0.66013356 1.0
Rb Rb2 1 0.83986644 0.83986644 0.83986644 1.0
Rb Rb3 1 0.89914997 0.89914997 0.89914997 1.0
Rb Rb4 1 0.39914997 0.39914997 0.39914997 1.0
Rb Rb5 1 0.16013356 0.16013356 0.16013356 1.0
Rb Rb6 1 0.33986644 0.33986644 0.33986644 1.0
Rb Rb7 1 0.60085003 0.60085003 0.60085003 1.0
Mo Mo8 1 0.48065883 0.61028082 0.28831693 1.0
Mo Mo9 1 0.38971918 0.71168307 0.51934117 1.0
Mo Mo10 1 0.88971918 0.01934117 0.21168307 1.0
Mo Mo11 1 0.71168307 0.51934117 0.38971918 1.0
Mo Mo12 1 0.33133243 0.65928149 0.47037161 1.0
Mo Mo13 1 0.08546041 0.41453959 0.25000000 1.0
Mo Mo14 1 0.25000000 0.08546041 0.41453959 1.0
Mo Mo15 1 0.98065883 0.78831693 0.11028082 1.0
Mo Mo16 1 0.11028082 0.98065883 0.78831693 1.0
Mo Mo17 1 0.65928149 0.47037161 0.33133243 1.0
Mo Mo18 1 0.05487054 0.23080087 0.38243431 1.0
Mo Mo19 1 0.83133243 0.97037161 0.15928149 1.0
Mo Mo20 1 0.15928149 0.83133243 0.97037161 1.0
Mo Mo21 1 0.51934117 0.38971918 0.71168307 1.0
Mo Mo22 1 0.11756569 0.26919913 0.44512946 1.0
Mo Mo23 1 0.26919913 0.44512946 0.11756569 1.0
Mo Mo24 1 0.28831693 0.48065883 0.61028082 1.0
Mo Mo25 1 0.41453959 0.25000000 0.08546041 1.0
Mo Mo26 1 0.01934117 0.21168307 0.88971918 1.0
Mo Mo27 1 0.47037161 0.33133243 0.65928149 1.0
Mo Mo28 1 0.94512946 0.76919913 0.61756569 1.0
Mo Mo29 1 0.55487054 0.88243431 0.73080087 1.0
Mo Mo30 1 0.75000000 0.91453959 0.58546041 1.0
Mo Mo31 1 0.66866757 0.34071851 0.52962839 1.0
Mo Mo32 1 0.61028082 0.28831693 0.48065883 1.0
Mo Mo33 1 0.61756569 0.94512946 0.76919913 1.0
Mo Mo34 1 0.73080087 0.55487054 0.88243431 1.0
Mo Mo35 1 0.88243431 0.73080087 0.55487054 1.0
Mo Mo36 1 0.58546041 0.75000000 0.91453959 1.0
Mo Mo37 1 0.91453959 0.58546041 0.75000000 1.0
Mo Mo38 1 0.78831693 0.11028082 0.98065883 1.0
Mo Mo39 1 0.97037161 0.15928149 0.83133243 1.0
Mo Mo40 1 0.34071851 0.52962839 0.66866757 1.0
Mo Mo41 1 0.02962839 0.84071851 0.16866757 1.0
Mo Mo42 1 0.38243431 0.05487054 0.23080087 1.0
Mo Mo43 1 0.52962839 0.66866757 0.34071851 1.0
Mo Mo44 1 0.76919913 0.61756569 0.94512946 1.0
Mo Mo45 1 0.16866757 0.02962839 0.84071851 1.0
Mo Mo46 1 0.44512946 0.11756569 0.26919913 1.0
Mo Mo47 1 0.23080087 0.38243431 0.05487054 1.0
Mo Mo48 1 0.21168307 0.88971918 0.01934117 1.0
Mo Mo49 1 0.84071851 0.16866757 0.02962839 1.0
S S50 1 0.82881488 0.48346449 0.22838156 1.0
S S51 1 0.43774176 0.43774176 0.43774176 1.0
S S52 1 0.72838156 0.98346449 0.32881488 1.0
S S53 1 0.20902090 0.93671334 0.53046961 1.0
S S54 1 0.98346449 0.32881488 0.72838156 1.0
S S55 1 0.32021828 0.07384320 0.71946626 1.0
S S56 1 0.96953039 0.56328666 0.29097910 1.0
S S57 1 0.67118512 0.27161844 0.01653551 1.0
S S58 1 0.06225824 0.06225824 0.06225824 1.0
S S59 1 0.29928923 0.29928923 0.29928923 1.0
S S60 1 0.55034649 0.94965351 0.25000000 1.0
S S61 1 0.57384320 0.82021828 0.21946626 1.0
S S62 1 0.53046961 0.20902090 0.93671334 1.0
S S63 1 0.03046961 0.43671334 0.70902090 1.0
S S64 1 0.71946626 0.32021828 0.07384320 1.0
S S65 1 0.94965351 0.25000000 0.55034649 1.0
S S66 1 0.06328666 0.46953039 0.79097910 1.0
S S67 1 0.20071077 0.20071077 0.20071077 1.0
S S68 1 0.46953039 0.79097910 0.06328666 1.0
S S69 1 0.93774176 0.93774176 0.93774176 1.0
S S70 1 0.29097910 0.96953039 0.56328666 1.0
S S71 1 0.42615680 0.17978172 0.78053374 1.0
S S72 1 0.17978172 0.78053374 0.42615680 1.0
S S73 1 0.70902090 0.03046961 0.43671334 1.0
S S74 1 0.44965351 0.05034649 0.75000000 1.0
S S75 1 0.17118512 0.51653551 0.77161844 1.0
S S76 1 0.93671334 0.53046961 0.20902090 1.0
S S77 1 0.82021828 0.21946626 0.57384320 1.0
S S78 1 0.32881488 0.72838156 0.98346449 1.0
S S79 1 0.48346449 0.22838156 0.82881488 1.0
S S80 1 0.79097910 0.06328666 0.46953039 1.0
S S81 1 0.78053374 0.42615680 0.17978172 1.0
S S82 1 0.25000000 0.55034649 0.94965351 1.0
S S83 1 0.51653551 0.77161844 0.17118512 1.0
S S84 1 0.56225824 0.56225824 0.56225824 1.0
S S85 1 0.77161844 0.17118512 0.51653551 1.0
S S86 1 0.92615680 0.28053374 0.67978172 1.0
S S87 1 0.75000000 0.44965351 0.05034649 1.0
S S88 1 0.05034649 0.75000000 0.44965351 1.0
S S89 1 0.21946626 0.57384320 0.82021828 1.0
S S90 1 0.79928923 0.79928923 0.79928923 1.0
S S91 1 0.27161844 0.01653551 0.67118512 1.0
S S92 1 0.07384320 0.71946626 0.32021828 1.0
S S93 1 0.43671334 0.70902090 0.03046961 1.0
S S94 1 0.70071077 0.70071077 0.70071077 1.0
S S95 1 0.56328666 0.29097910 0.96953039 1.0
S S96 1 0.28053374 0.67978172 0.92615680 1.0
S S97 1 0.22838156 0.82881488 0.48346449 1.0
S S98 1 0.01653551 0.67118512 0.27161844 1.0
S S99 1 0.67978172 0.92615680 0.28053374 1.0