Ca3Ni2H8C10(S4O13)2
高熵材料 HEAMP-ID: mp-698271 · 空间群: Ccce (#68)
基础信息
化学式
Ca3Ni2H8C10(S4O13)2
MP-ID
mp-698271
元素数
6
位点数
114
密度
1.8305
g/cm³
体积
1,883.74
ų
晶胞参数 a
16.0941
Å
晶胞参数 b
16.0941
Å
晶胞参数 c
7.2727
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.43
°
空间群
Ccce
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oC
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 |
|---|---|---|---|
| 7.74 | 11.4227 | 82.8 | (1,-1,0) |
| 7.80 | 11.3377 | 3.1 | (1,1,0) |
| 11.00 | 8.0468 | 100.0 | (2,0,0) |
| 13.36 | 6.6275 | 3.0 | (1,0,1) |
| 15.52 | 5.7113 | 12.0 | (2,-2,0) |
| 15.63 | 5.6689 | 5.4 | (2,2,0) |
| 17.31 | 5.1235 | 37.0 | (2,-1,1) |
| 17.36 | 5.1080 | 1.7 | (2,1,1) |
| 17.39 | 5.1007 | 4.4 | (3,-1,0) |
| 17.46 | 5.0779 | 1.6 | (3,1,0) |
| 21.34 | 4.1635 | 2.6 | (3,1,1) |
| 23.32 | 3.8138 | 4.4 | (3,-2,1) |
| 23.36 | 3.8076 | 1.7 | (3,-3,0) |
| 23.44 | 3.7948 | 6.2 | (3,2,1) |
| 23.54 | 3.7792 | 3.3 | (3,3,0) |
| 24.48 | 3.6364 | 64.1 | (0,0,2) |
| 24.66 | 3.6095 | 2.4 | (4,-2,0) |
| 24.82 | 3.5880 | 11.3 | (4,2,0) |
| 25.11 | 3.5470 | 34.2 | (1,0,2) |
| 25.71 | 3.4650 | 9.9 | (1,-1,2) |
| 25.73 | 3.4626 | 10.2 | (1,1,2) |
| 26.91 | 3.3137 | 11.4 | (2,0,2) |
| 27.46 | 3.2476 | 1.3 | (2,-1,2) |
| 27.59 | 3.2332 | 1.3 | (4,-2,1) |
能量属性
形成能/原子
-1.06342
eV/atom
能量/原子
-6.30542
eV/atom
凸包距离
0.6130
eV/atom
未修正能量
-5.8323
eV/atom
体积/原子
16.52
ų
c/a 比
0.4519
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
Yes
总磁矩
17.6354
μB
磁有序
FM
磁性位点数
24
磁化强度/体积
0.009360
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 · 0.456
元素家族
Metalloid-Nonmetal
溶质分数
0.544
间隙分数
0.175
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.4871
高熵判据（>1.0 视为高熵）
混合熵 ΔS
12.3637
J/mol·K
Ω 参数
1.8514
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
51.403%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6733
越小混合越稳定
VEC
3.965
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-5.820
kJ/mol 且负值为放热混合
熵归一化
0.8300
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-698271
参考引用
The crystal structure and related material properties of Ca3Ni2H8C10(S4O13)2 were obtained from the Materials Project database (MP-ID: mp-698271, 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_Ca3Ni2H8C10(S4O13)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.09412825
_cell_length_b 16.09412825
_cell_length_c 7.27274000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.42757455
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ni2H8C10(S4O13)2
_chemical_formula_sum 'Ca6 Ni4 H16 C20 S16 O52'
_cell_volume 1883.73967194
_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
Ca Ca0 1 0.63627400 0.36372600 0.50000000 1.0
Ca Ca1 1 0.13627400 0.86372600 0.00000000 1.0
Ca Ca2 1 0.86372600 0.13627400 0.00000000 1.0
Ca Ca3 1 0.36372600 0.63627400 0.50000000 1.0
Ca Ca4 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.53780100 1.0
Ni Ni7 1 0.00000000 0.50000000 0.03780100 1.0
Ni Ni8 1 0.50000000 0.00000000 0.96219900 1.0
Ni Ni9 1 0.50000000 0.00000000 0.46219900 1.0
H H10 1 0.73899400 0.33949500 0.14143700 1.0
H H11 1 0.16050500 0.76100600 0.64143700 1.0
H H12 1 0.83949500 0.23899400 0.64143700 1.0
H H13 1 0.26100600 0.66050500 0.14143700 1.0
H H14 1 0.76100600 0.16050500 0.35856300 1.0
H H15 1 0.33949500 0.73899400 0.85856300 1.0
H H16 1 0.66050500 0.26100600 0.85856300 1.0
H H17 1 0.23899400 0.83949500 0.35856300 1.0
H H18 1 0.68790100 0.42332900 0.13079500 1.0
H H19 1 0.07667100 0.81209900 0.63079500 1.0
H H20 1 0.92332900 0.18790100 0.63079500 1.0
H H21 1 0.31209900 0.57667100 0.13079500 1.0
H H22 1 0.81209900 0.07667100 0.36920500 1.0
H H23 1 0.42332900 0.68790100 0.86920500 1.0
H H24 1 0.57667100 0.31209900 0.86920500 1.0
H H25 1 0.18790100 0.92332900 0.36920500 1.0
C C26 1 0.84041700 0.38995100 0.55179400 1.0
C C27 1 0.11004900 0.65958300 0.05179400 1.0
C C28 1 0.88995100 0.34041700 0.05179400 1.0
C C29 1 0.15958300 0.61004900 0.55179400 1.0
C C30 1 0.65958300 0.11004900 0.94820600 1.0
C C31 1 0.38995100 0.84041700 0.44820600 1.0
C C32 1 0.61004900 0.15958300 0.44820600 1.0
C C33 1 0.34041700 0.88995100 0.94820600 1.0
C C34 1 0.80652100 0.47908900 0.54953600 1.0
C C35 1 0.02091100 0.69347900 0.04953600 1.0
C C36 1 0.97908900 0.30652100 0.04953600 1.0
C C37 1 0.19347900 0.52091100 0.54953600 1.0
C C38 1 0.69347900 0.02091100 0.95046400 1.0
C C39 1 0.47908900 0.80652100 0.45046400 1.0
C C40 1 0.52091100 0.19347900 0.45046400 1.0
C C41 1 0.30652100 0.97908900 0.95046400 1.0
C C42 1 0.50000000 0.50000000 0.60658300 1.0
C C43 1 0.00000000 0.00000000 0.10658300 1.0
C C44 1 0.00000000 0.00000000 0.89341700 1.0
C C45 1 0.50000000 0.50000000 0.39341700 1.0
S S46 1 0.94483300 0.37274600 0.53601700 1.0
S S47 1 0.12725400 0.55516700 0.03601700 1.0
S S48 1 0.87274600 0.44483300 0.03601700 1.0
S S49 1 0.05516700 0.62725400 0.53601700 1.0
S S50 1 0.55516700 0.12725400 0.96398300 1.0
S S51 1 0.37274600 0.94483300 0.46398300 1.0
S S52 1 0.62725400 0.05516700 0.46398300 1.0
S S53 1 0.44483300 0.87274600 0.96398300 1.0
S S54 1 0.87544500 0.56176500 0.54659800 1.0
S S55 1 0.93823500 0.62455500 0.04659800 1.0
S S56 1 0.06176500 0.37544500 0.04659800 1.0
S S57 1 0.12455500 0.43823500 0.54659800 1.0
S S58 1 0.62455500 0.93823500 0.95340200 1.0
S S59 1 0.56176500 0.87544500 0.45340200 1.0
S S60 1 0.43823500 0.12455500 0.45340200 1.0
S S61 1 0.37544500 0.06176500 0.95340200 1.0
O O62 1 0.78831700 0.33229300 0.56460300 1.0
O O63 1 0.16770700 0.71168300 0.06460300 1.0
O O64 1 0.83229300 0.28831700 0.06460300 1.0
O O65 1 0.21168300 0.66770700 0.56460300 1.0
O O66 1 0.71168300 0.16770700 0.93539700 1.0
O O67 1 0.33229300 0.78831700 0.43539700 1.0
O O68 1 0.66770700 0.21168300 0.43539700 1.0
O O69 1 0.28831700 0.83229300 0.93539700 1.0
O O70 1 0.73010300 0.48719200 0.55097300 1.0
O O71 1 0.01280800 0.76989700 0.05097300 1.0
O O72 1 0.98719200 0.23010300 0.05097300 1.0
O O73 1 0.26989700 0.51280800 0.55097300 1.0
O O74 1 0.76989700 0.01280800 0.94902700 1.0
O O75 1 0.48719200 0.73010300 0.44902700 1.0
O O76 1 0.51280800 0.26989700 0.44902700 1.0
O O77 1 0.23010300 0.98719200 0.94902700 1.0
O O78 1 0.54786300 0.45013700 0.69001000 1.0
O O79 1 0.04986300 0.95213700 0.19001000 1.0
O O80 1 0.95013700 0.04786300 0.19001000 1.0
O O81 1 0.45213700 0.54986300 0.69001000 1.0
O O82 1 0.95213700 0.04986300 0.80999000 1.0
O O83 1 0.45013700 0.54786300 0.30999000 1.0
O O84 1 0.54986300 0.45213700 0.30999000 1.0
O O85 1 0.04786300 0.95013700 0.80999000 1.0
O O86 1 0.69399300 0.37158600 0.19973800 1.0
O O87 1 0.12841400 0.80600700 0.69973800 1.0
O O88 1 0.87158600 0.19399300 0.69973800 1.0
O O89 1 0.30600700 0.62841400 0.19973800 1.0
O O90 1 0.80600700 0.12841400 0.30026200 1.0
O O91 1 0.37158600 0.69399300 0.80026200 1.0
O O92 1 0.62841400 0.30600700 0.80026200 1.0
O O93 1 0.19399300 0.87158600 0.30026200 1.0
O O94 1 0.64880800 0.54784000 0.04830400 1.0
O O95 1 0.95216000 0.85119200 0.54830400 1.0
O O96 1 0.04784000 0.14880800 0.54830400 1.0
O O97 1 0.35119200 0.45216000 0.04830400 1.0
O O98 1 0.85119200 0.95216000 0.45169600 1.0
O O99 1 0.54784000 0.64880800 0.95169600 1.0
O O100 1 0.45216000 0.35119200 0.95169600 1.0
O O101 1 0.14880800 0.04784000 0.45169600 1.0
O O102 1 0.65440400 0.65440400 0.50000000 1.0
O O103 1 0.84559600 0.84559600 0.00000000 1.0
O O104 1 0.15440400 0.15440400 0.00000000 1.0
O O105 1 0.34559600 0.34559600 0.50000000 1.0
O O106 1 0.69164600 0.61433600 0.04065500 1.0
O O107 1 0.88566400 0.80835400 0.54065500 1.0
O O108 1 0.11433600 0.19164600 0.54065500 1.0
O O109 1 0.30835400 0.38566400 0.04065500 1.0
O O110 1 0.80835400 0.88566400 0.45934500 1.0
O O111 1 0.61433600 0.69164600 0.95934500 1.0
O O112 1 0.38566400 0.30835400 0.95934500 1.0
O O113 1 0.19164600 0.11433600 0.45934500 1.0
