SiMo12H24C6N3O40
高熵材料 HEAMP-ID: mp-729152 · 空间群: R-3m (#166)
基础信息
化学式
SiMo12H24C6N3O40
MP-ID
mp-729152
元素数
6
位点数
172
密度
3.1611
g/cm³
体积
2,056.69
ų
晶胞参数 a
12.8637
Å
晶胞参数 b
12.8637
Å
晶胞参数 c
12.8637
Å
α 角
80.95
°
β 角
80.95
°
γ 角
80.95
°
空间群
R-3m
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 |
|---|---|---|---|
| 7.02 | 12.5857 | 4.8 | (1,0,0) |
| 9.24 | 9.5739 | 100.0 | (1,1,0) |
| 10.59 | 8.3500 | 19.6 | (1,0,-1) |
| 12.72 | 6.9579 | 2.8 | (1,1,-1) |
| 14.07 | 6.2928 | 4.6 | (2,0,0) |
| 14.86 | 5.9620 | 1.4 | (2,1,0) |
| 15.17 | 5.8423 | 4.5 | (2,1,1) |
| 17.65 | 5.0255 | 2.8 | (2,1,-1) |
| 17.65 | 5.0255 | 1.4 | (2,-1,1) |
| 18.40 | 4.8209 | 2.5 | (2,-1,-1) |
| 18.42 | 4.8175 | 2.3 | (2,2,1) |
| 18.54 | 4.7869 | 7.2 | (2,2,0) |
| 20.86 | 4.2577 | 6.9 | (2,2,2) |
| 21.18 | 4.1952 | 2.4 | (2,2,-1) |
| 21.28 | 4.1750 | 7.3 | (2,0,-2) |
| 21.29 | 4.1728 | 1.1 | (3,1,1) |
| 21.40 | 4.1529 | 11.9 | (3,1,0) |
| 23.24 | 3.8269 | 8.4 | (3,0,-1) |
| 23.45 | 3.7931 | 2.6 | (3,2,1) |
| 23.84 | 3.7327 | 1.8 | (3,2,0) |
| 25.17 | 3.5386 | 4.0 | (3,2,2) |
| 25.61 | 3.4790 | 49.6 | (2,2,-2) |
| 26.24 | 3.3968 | 8.2 | (3,2,-1) |
| 27.96 | 3.1913 | 4.0 | (3,3,0) |
能量属性
形成能/原子
-1.33519
eV/atom
能量/原子
-7.09538
eV/atom
凸包距离
0.2344
eV/atom
未修正能量
-6.3291
eV/atom
体积/原子
11.96
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
0.0237
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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 · 0.465
元素家族
Metalloid-Nonmetal
溶质分数
0.535
间隙分数
0.116
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.3416
高熵判据（>1.0 视为高熵）
混合熵 ΔS
11.1543
J/mol·K
Ω 参数
1.7777
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.905%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6029
越小混合越稳定
VEC
3.477
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.530
kJ/mol 且负值为放热混合
熵归一化
0.7488
固溶体倾向
0
相趋势
IM
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-729152
参考引用
The crystal structure and related material properties of SiMo12H24C6N3O40 were obtained from the Materials Project database (MP-ID: mp-729152, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_SiMo12H24C6N3O40
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.86373653
_cell_length_b 12.86373653
_cell_length_c 12.86373657
_cell_angle_alpha 80.94879752
_cell_angle_beta 80.94879752
_cell_angle_gamma 80.94879690
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiMo12H24C6N3O40
_chemical_formula_sum 'Si2 Mo24 H48 C12 N6 O80'
_cell_volume 2056.68633970
_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
Si Si0 1 0.76511600 0.76511600 0.76511600 1.0
Si Si1 1 0.23488400 0.23488400 0.23488400 1.0
Mo Mo2 1 0.74619900 0.95078700 0.95078700 1.0
Mo Mo3 1 0.95078700 0.95078700 0.74619900 1.0
Mo Mo4 1 0.95078700 0.74619900 0.95078700 1.0
Mo Mo5 1 0.25380100 0.04921300 0.04921300 1.0
Mo Mo6 1 0.04921300 0.04921300 0.25380100 1.0
Mo Mo7 1 0.04921300 0.25380100 0.04921300 1.0
Mo Mo8 1 0.55019100 0.98057500 0.75569300 1.0
Mo Mo9 1 0.98057500 0.75569300 0.55019100 1.0
Mo Mo10 1 0.75569300 0.55019100 0.98057500 1.0
Mo Mo11 1 0.98057500 0.55019100 0.75569300 1.0
Mo Mo12 1 0.55019100 0.75569300 0.98057500 1.0
Mo Mo13 1 0.75569300 0.98057500 0.55019100 1.0
Mo Mo14 1 0.44980900 0.01942500 0.24430700 1.0
Mo Mo15 1 0.01942500 0.24430700 0.44980900 1.0
Mo Mo16 1 0.24430700 0.44980900 0.01942500 1.0
Mo Mo17 1 0.01942500 0.44980900 0.24430700 1.0
Mo Mo18 1 0.44980900 0.24430700 0.01942500 1.0
Mo Mo19 1 0.24430700 0.01942500 0.44980900 1.0
Mo Mo20 1 0.57923100 0.80396000 0.57923100 1.0
Mo Mo21 1 0.80396000 0.57923100 0.57923100 1.0
Mo Mo22 1 0.57923100 0.57923100 0.80396000 1.0
Mo Mo23 1 0.42076900 0.19604000 0.42076900 1.0
Mo Mo24 1 0.19604000 0.42076900 0.42076900 1.0
Mo Mo25 1 0.42076900 0.42076900 0.19604000 1.0
H H26 1 0.69106000 0.17043800 0.79039100 1.0
H H27 1 0.17043800 0.79039100 0.69106000 1.0
H H28 1 0.79039100 0.69106000 0.17043800 1.0
H H29 1 0.17043800 0.69106000 0.79039100 1.0
H H30 1 0.69106000 0.79039100 0.17043800 1.0
H H31 1 0.79039100 0.17043800 0.69106000 1.0
H H32 1 0.30894000 0.82956200 0.20960900 1.0
H H33 1 0.82956200 0.20960900 0.30894000 1.0
H H34 1 0.20960900 0.30894000 0.82956200 1.0
H H35 1 0.82956200 0.30894000 0.20960900 1.0
H H36 1 0.30894000 0.20960900 0.82956200 1.0
H H37 1 0.20960900 0.82956200 0.30894000 1.0
H H38 1 0.62694800 0.24391500 0.62694800 1.0
H H39 1 0.24391500 0.62694800 0.62694800 1.0
H H40 1 0.62694800 0.62694800 0.24391500 1.0
H H41 1 0.37305200 0.75608500 0.37305200 1.0
H H42 1 0.75608500 0.37305200 0.37305200 1.0
H H43 1 0.37305200 0.37305200 0.75608500 1.0
H H44 1 0.71619200 0.34209600 0.60841200 1.0
H H45 1 0.34209600 0.60841200 0.71619200 1.0
H H46 1 0.60841200 0.71619200 0.34209600 1.0
H H47 1 0.34209600 0.71619200 0.60841200 1.0
H H48 1 0.71619200 0.60841200 0.34209600 1.0
H H49 1 0.60841200 0.34209600 0.71619200 1.0
H H50 1 0.28380800 0.65790400 0.39158800 1.0
H H51 1 0.65790400 0.39158800 0.28380800 1.0
H H52 1 0.39158800 0.28380800 0.65790400 1.0
H H53 1 0.65790400 0.28380800 0.39158800 1.0
H H54 1 0.28380800 0.39158800 0.65790400 1.0
H H55 1 0.39158800 0.65790400 0.28380800 1.0
H H56 1 0.84612300 0.21272400 0.84612300 1.0
H H57 1 0.21272400 0.84612300 0.84612300 1.0
H H58 1 0.84612300 0.84612300 0.21272400 1.0
H H59 1 0.15387700 0.78727600 0.15387700 1.0
H H60 1 0.78727600 0.15387700 0.15387700 1.0
H H61 1 0.15387700 0.15387700 0.78727600 1.0
H H62 1 0.74123100 0.32303100 0.84904700 1.0
H H63 1 0.32303100 0.84904700 0.74123100 1.0
H H64 1 0.84904700 0.74123100 0.32303100 1.0
H H65 1 0.32303100 0.74123100 0.84904700 1.0
H H66 1 0.74123100 0.84904700 0.32303100 1.0
H H67 1 0.84904700 0.32303100 0.74123100 1.0
H H68 1 0.25876900 0.67696900 0.15095300 1.0
H H69 1 0.67696900 0.15095300 0.25876900 1.0
H H70 1 0.15095300 0.25876900 0.67696900 1.0
H H71 1 0.67696900 0.25876900 0.15095300 1.0
H H72 1 0.25876900 0.15095300 0.67696900 1.0
H H73 1 0.15095300 0.67696900 0.25876900 1.0
C C74 1 0.66687500 0.29252000 0.66687500 1.0
C C75 1 0.29252000 0.66687500 0.66687500 1.0
C C76 1 0.66687500 0.66687500 0.29252000 1.0
C C77 1 0.33312500 0.70748000 0.33312500 1.0
C C78 1 0.70748000 0.33312500 0.33312500 1.0
C C79 1 0.33312500 0.33312500 0.70748000 1.0
C C80 1 0.79790000 0.27374900 0.79790000 1.0
C C81 1 0.27374900 0.79790000 0.79790000 1.0
C C82 1 0.79790000 0.79790000 0.27374900 1.0
C C83 1 0.20210000 0.72625100 0.20210000 1.0
C C84 1 0.72625100 0.20210000 0.20210000 1.0
C C85 1 0.20210000 0.20210000 0.72625100 1.0
N N86 1 0.73715200 0.21937000 0.73715200 1.0
N N87 1 0.21937000 0.73715200 0.73715200 1.0
N N88 1 0.73715200 0.73715200 0.21937000 1.0
N N89 1 0.26284800 0.78063000 0.26284800 1.0
N N90 1 0.78063000 0.26284800 0.26284800 1.0
N N91 1 0.26284800 0.26284800 0.78063000 1.0
O O92 1 0.82937600 0.82937600 0.82937600 1.0
O O93 1 0.17062400 0.17062400 0.17062400 1.0
O O94 1 0.69012700 0.85097900 0.69012700 1.0
O O95 1 0.85097900 0.69012700 0.69012700 1.0
O O96 1 0.69012700 0.69012700 0.85097900 1.0
O O97 1 0.30987300 0.14902100 0.30987300 1.0
O O98 1 0.14902100 0.30987300 0.30987300 1.0
O O99 1 0.30987300 0.30987300 0.14902100 1.0
O O100 1 0.70862800 0.03996600 0.03996600 1.0
O O101 1 0.03996600 0.03996600 0.70862800 1.0
O O102 1 0.03996600 0.70862800 0.03996600 1.0
O O103 1 0.29137200 0.96003400 0.96003400 1.0
O O104 1 0.96003400 0.96003400 0.29137200 1.0
O O105 1 0.96003400 0.29137200 0.96003400 1.0
O O106 1 0.85763800 0.02006800 0.85763800 1.0
O O107 1 0.02006800 0.85763800 0.85763800 1.0
O O108 1 0.85763800 0.85763800 0.02006800 1.0
O O109 1 0.14236200 0.97993200 0.14236200 1.0
O O110 1 0.97993200 0.14236200 0.14236200 1.0
O O111 1 0.14236200 0.14236200 0.97993200 1.0
O O112 1 0.65143600 0.00337200 0.84511700 1.0
O O113 1 0.00337200 0.84511700 0.65143600 1.0
O O114 1 0.84511700 0.65143600 0.00337200 1.0
O O115 1 0.00337200 0.65143600 0.84511700 1.0
O O116 1 0.65143600 0.84511700 0.00337200 1.0
O O117 1 0.84511700 0.00337200 0.65143600 1.0
O O118 1 0.34856400 0.99662800 0.15488300 1.0
O O119 1 0.99662800 0.15488300 0.34856400 1.0
O O120 1 0.15488300 0.34856400 0.99662800 1.0
O O121 1 0.99662800 0.34856400 0.15488300 1.0
O O122 1 0.34856400 0.15488300 0.99662800 1.0
O O123 1 0.15488300 0.99662800 0.34856400 1.0
O O124 1 0.51606600 0.86606800 0.86606800 1.0
O O125 1 0.86606800 0.86606800 0.51606600 1.0
O O126 1 0.86606800 0.51606600 0.86606800 1.0
O O127 1 0.48393400 0.13393200 0.13393200 1.0
O O128 1 0.13393200 0.13393200 0.48393400 1.0
O O129 1 0.13393200 0.48393400 0.13393200 1.0
O O130 1 0.44862200 0.08142300 0.78031000 1.0
O O131 1 0.08142300 0.78031000 0.44862200 1.0
O O132 1 0.78031000 0.44862200 0.08142300 1.0
O O133 1 0.08142300 0.44862200 0.78031000 1.0
O O134 1 0.44862200 0.78031000 0.08142300 1.0
O O135 1 0.78031000 0.08142300 0.44862200 1.0
O O136 1 0.55137800 0.91857700 0.21969000 1.0
O O137 1 0.91857700 0.21969000 0.55137800 1.0
O O138 1 0.21969000 0.55137800 0.91857700 1.0
O O139 1 0.91857700 0.55137800 0.21969000 1.0
O O140 1 0.55137800 0.21969000 0.91857700 1.0
O O141 1 0.21969000 0.91857700 0.55137800 1.0
O O142 1 0.63554700 0.05323900 0.63554700 1.0
O O143 1 0.05323900 0.63554700 0.63554700 1.0
O O144 1 0.63554700 0.63554700 0.05323900 1.0
O O145 1 0.36445300 0.94676100 0.36445300 1.0
O O146 1 0.94676100 0.36445300 0.36445300 1.0
O O147 1 0.36445300 0.36445300 0.94676100 1.0
O O148 1 0.49326300 0.91469100 0.65511600 1.0
O O149 1 0.91469100 0.65511600 0.49326300 1.0
O O150 1 0.65511600 0.49326300 0.91469100 1.0
O O151 1 0.91469100 0.49326300 0.65511600 1.0
O O152 1 0.49326300 0.65511600 0.91469100 1.0
O O153 1 0.65511600 0.91469100 0.49326300 1.0
O O154 1 0.50673700 0.08530900 0.34488400 1.0
O O155 1 0.08530900 0.34488400 0.50673700 1.0
O O156 1 0.34488400 0.50673700 0.08530900 1.0
O O157 1 0.08530900 0.50673700 0.34488400 1.0
O O158 1 0.50673700 0.34488400 0.08530900 1.0
O O159 1 0.34488400 0.08530900 0.50673700 1.0
O O160 1 0.54244400 0.69954000 0.69954000 1.0
O O161 1 0.69954000 0.69954000 0.54244400 1.0
O O162 1 0.69954000 0.54244400 0.69954000 1.0
O O163 1 0.45755600 0.30046000 0.30046000 1.0
O O164 1 0.30046000 0.30046000 0.45755600 1.0
O O165 1 0.30046000 0.45755600 0.30046000 1.0
O O166 1 0.49446600 0.78659900 0.49446600 1.0
O O167 1 0.78659900 0.49446600 0.49446600 1.0
O O168 1 0.49446600 0.49446600 0.78659900 1.0
O O169 1 0.50553400 0.21340100 0.50553400 1.0
O O170 1 0.21340100 0.50553400 0.50553400 1.0
O O171 1 0.50553400 0.50553400 0.21340100 1.0
