基础信息
化学式
Cs2Mo15S19
MP-ID
mp-554708
元素数
3
位点数
72
密度
5.1244
g/cm³
体积
1,499.78
ų
晶胞参数 a
19.8008
Å
晶胞参数 b
19.8008
Å
晶胞参数 c
19.8008
Å
α 角
27.89
°
β 角
27.89
°
γ 角
27.89
°
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 |
|---|---|---|---|
| 11.15 | 7.9376 | 9.6 | (1,1,0) |
| 12.38 | 7.1506 | 50.0 | (1,1,2) |
| 12.38 | 7.1506 | 100.0 | (2,1,1) |
| 16.42 | 5.3993 | 29.7 | (3,3,2) |
| 18.60 | 4.7712 | 33.5 | (1,0,-1) |
| 18.66 | 4.7547 | 13.4 | (4,4,4) |
| 18.90 | 4.6953 | 24.7 | (4,3,3) |
| 20.83 | 4.2645 | 1.2 | (3,2,1) |
| 22.40 | 3.9688 | 14.5 | (2,2,0) |
| 24.35 | 3.6552 | 3.9 | (5,5,4) |
| 26.46 | 3.3679 | 2.2 | (4,3,5) |
| 26.46 | 3.3679 | 4.5 | (5,4,3) |
| 28.15 | 3.1698 | 2.5 | (6,6,6) |
| 28.62 | 3.1188 | 1.4 | (2,0,-1) |
| 28.75 | 3.1049 | 2.5 | (2,1,-1) |
| 29.27 | 3.0512 | 44.4 | (3,1,0) |
| 29.65 | 3.0127 | 1.5 | (3,2,0) |
| 30.65 | 2.9167 | 13.4 | (4,2,1) |
| 30.82 | 2.9016 | 4.8 | (6,4,4) |
| 32.50 | 2.7546 | 4.0 | (2,-1,-1) |
| 33.18 | 2.6997 | 1.8 | (6,6,4) |
| 33.49 | 2.6758 | 38.8 | (5,4,2) |
| 33.88 | 2.6459 | 1.1 | (4,1,1) |
| 33.95 | 2.6403 | 4.7 | (7,6,5) |
能量属性
形成能/原子
-0.86105
eV/atom
能量/原子
-17.35948
eV/atom
凸包距离
0.0352
eV/atom
未修正能量
-7.5045
eV/atom
体积/原子
20.83
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
0.1413
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000090
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 · 0.528
元素家族
Metalloid-Nonmetal
溶质分数
0.472
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
0.8626
高熵判据（>1.0 视为高熵）
混合熵 ΔS
7.1720
J/mol·K
Ω 参数
1.9608
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
28.958%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4197
越小混合越稳定
VEC
5.722
价电子浓度，影响相稳定性
混合焓 ΔH_mix
5.225
kJ/mol 且负值为放热混合
熵归一化
0.7852
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-554708
参考引用
The crystal structure and related material properties of Cs2Mo15S19 were obtained from the Materials Project database (MP-ID: mp-554708, 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_Cs2Mo15S19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.80083274
_cell_length_b 19.80083274
_cell_length_c 19.80083350
_cell_angle_alpha 27.88622602
_cell_angle_beta 27.88622602
_cell_angle_gamma 27.88622575
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Mo15S19
_chemical_formula_sum 'Cs4 Mo30 S38'
_cell_volume 1499.78306421
_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
Cs Cs0 1 0.38656300 0.38656300 0.38656300 1.0
Cs Cs1 1 0.11343700 0.11343700 0.11343700 1.0
Cs Cs2 1 0.88656300 0.88656300 0.88656300 1.0
Cs Cs3 1 0.61343700 0.61343700 0.61343700 1.0
Mo Mo4 1 0.78301300 0.95892800 0.63004800 1.0
Mo Mo5 1 0.99734600 0.13416400 0.80653600 1.0
Mo Mo6 1 0.00265400 0.86583600 0.19346400 1.0
Mo Mo7 1 0.28301300 0.13004800 0.45892800 1.0
Mo Mo8 1 0.95892800 0.63004800 0.78301300 1.0
Mo Mo9 1 0.21698700 0.04107200 0.36995200 1.0
Mo Mo10 1 0.41352900 0.08647100 0.25000000 1.0
Mo Mo11 1 0.36583600 0.50265400 0.69346400 1.0
Mo Mo12 1 0.25000000 0.41352900 0.08647100 1.0
Mo Mo13 1 0.54107200 0.71698700 0.86995200 1.0
Mo Mo14 1 0.91352900 0.75000000 0.58647100 1.0
Mo Mo15 1 0.19346400 0.00265400 0.86583600 1.0
Mo Mo16 1 0.71698700 0.86995200 0.54107200 1.0
Mo Mo17 1 0.13416400 0.80653600 0.99734600 1.0
Mo Mo18 1 0.45892800 0.28301300 0.13004800 1.0
Mo Mo19 1 0.08647100 0.25000000 0.41352900 1.0
Mo Mo20 1 0.86583600 0.19346400 0.00265400 1.0
Mo Mo21 1 0.13004800 0.45892800 0.28301300 1.0
Mo Mo22 1 0.63004800 0.78301300 0.95892800 1.0
Mo Mo23 1 0.49734600 0.30653600 0.63416400 1.0
Mo Mo24 1 0.58647100 0.91352900 0.75000000 1.0
Mo Mo25 1 0.36995200 0.21698700 0.04107200 1.0
Mo Mo26 1 0.80653600 0.99734600 0.13416400 1.0
Mo Mo27 1 0.30653600 0.63416400 0.49734600 1.0
Mo Mo28 1 0.69346400 0.36583600 0.50265400 1.0
Mo Mo29 1 0.75000000 0.58647100 0.91352900 1.0
Mo Mo30 1 0.63416400 0.49734600 0.30653600 1.0
Mo Mo31 1 0.50265400 0.69346400 0.36583600 1.0
Mo Mo32 1 0.86995200 0.54107200 0.71698700 1.0
Mo Mo33 1 0.04107200 0.36995200 0.21698700 1.0
S S34 1 0.25000000 0.95092200 0.54907800 1.0
S S35 1 0.42835900 0.01419900 0.69932700 1.0
S S36 1 0.51419900 0.92835900 0.19932700 1.0
S S37 1 0.79527100 0.20410200 0.45149900 1.0
S S38 1 0.95149900 0.70410200 0.29527100 1.0
S S39 1 0.69932700 0.42835900 0.01419900 1.0
S S40 1 0.32297700 0.32297700 0.32297700 1.0
S S41 1 0.70410200 0.29527100 0.95149900 1.0
S S42 1 0.04907800 0.45092200 0.75000000 1.0
S S43 1 0.92835900 0.19932700 0.51419900 1.0
S S44 1 0.75000000 0.04907800 0.45092200 1.0
S S45 1 0.80067300 0.48580100 0.07164100 1.0
S S46 1 0.82297700 0.82297700 0.82297700 1.0
S S47 1 0.44703600 0.44703600 0.44703600 1.0
S S48 1 0.94703600 0.94703600 0.94703600 1.0
S S49 1 0.29589800 0.70472900 0.04850100 1.0
S S50 1 0.48580100 0.07164100 0.80067300 1.0
S S51 1 0.01419900 0.69932700 0.42835900 1.0
S S52 1 0.79589800 0.54850100 0.20472900 1.0
S S53 1 0.54850100 0.20472900 0.79589800 1.0
S S54 1 0.55296400 0.55296400 0.55296400 1.0
S S55 1 0.05296400 0.05296400 0.05296400 1.0
S S56 1 0.95092200 0.54907800 0.25000000 1.0
S S57 1 0.20410200 0.45149900 0.79527100 1.0
S S58 1 0.04850100 0.29589800 0.70472900 1.0
S S59 1 0.57164100 0.98580100 0.30067300 1.0
S S60 1 0.98580100 0.30067300 0.57164100 1.0
S S61 1 0.20472900 0.79589800 0.54850100 1.0
S S62 1 0.54907800 0.25000000 0.95092200 1.0
S S63 1 0.30067300 0.57164100 0.98580100 1.0
S S64 1 0.67702300 0.67702300 0.67702300 1.0
S S65 1 0.70472900 0.04850100 0.29589800 1.0
S S66 1 0.07164100 0.80067300 0.48580100 1.0
S S67 1 0.17702300 0.17702300 0.17702300 1.0
S S68 1 0.19932700 0.51419900 0.92835900 1.0
S S69 1 0.29527100 0.95149900 0.70410200 1.0
S S70 1 0.45092200 0.75000000 0.04907800 1.0
S S71 1 0.45149900 0.79527100 0.20410200 1.0
