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
-
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 |
|---|---|---|---|
| 10.96 | 8.0712 | 2.8 | (1,1,0) |
| 11.55 | 7.6592 | 100.0 | (2,1,1) |
| 13.67 | 6.4781 | 9.9 | (3,3,2) |
| 15.07 | 5.8807 | 1.0 | (4,3,3) |
| 18.29 | 4.8517 | 1.5 | (5,5,4) |
| 18.69 | 4.7481 | 10.5 | (1,0,-1) |
| 18.99 | 4.6735 | 2.6 | (6,6,6) |
| 20.04 | 4.4298 | 9.2 | (6,5,5) |
| 22.03 | 4.0356 | 3.0 | (2,2,0) |
| 26.77 | 3.3307 | 1.8 | (7,6,5) |
| 29.04 | 3.0750 | 14.0 | (3,1,0) |
| 29.22 | 3.0567 | 1.1 | (3,2,0) |
| 29.98 | 2.9809 | 3.2 | (4,3,1) |
| 31.92 | 2.8041 | 1.3 | (10,10,10) |
| 31.94 | 2.8019 | 5.5 | (6,4,3) |
| 32.67 | 2.7413 | 1.1 | (2,-1,-1) |
| 34.06 | 2.6322 | 14.4 | (7,6,4) |
| 35.92 | 2.4998 | 3.0 | (8,7,5) |
| 37.28 | 2.4120 | 1.9 | (9,7,6) |
| 37.90 | 2.3741 | 3.7 | (2,0,-2) |
| 37.98 | 2.3693 | 14.0 | (12,11,11) |
| 38.06 | 2.3646 | 1.0 | (8,5,5) |
| 39.47 | 2.2833 | 2.5 | (10,8,7) |
| 39.52 | 2.2801 | 2.4 | (2,1,-2) |
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
Metalloid-Nonmetal
溶质分数
0.500
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
0.9130
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.5905
J/mol·K
Ω 参数
2.1840
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
27.790%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4704
越小混合越稳定
VEC
5.600
价电子浓度，影响相稳定性
混合焓 ΔH_mix
4.989
kJ/mol 且负值为放热混合
熵归一化
0.8310
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-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
加载 3D 结构...
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
