Cu5Si4(HO7)2
高熵材料 HEA空间群: Pbca (#61)
基础信息
化学式
Cu5Si4(HO7)2
MP-ID
mp-709325
元素数
4
位点数
100
密度
3.6517
g/cm³
体积
1,193.36
ų
晶胞参数 a
5.3388
Å
晶胞参数 b
10.5089
Å
晶胞参数 c
21.2704
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbca
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
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 |
|---|---|---|---|
| 8.31 | 10.6352 | 15.8 | (0,0,2) |
| 11.84 | 7.4752 | 77.8 | (0,1,2) |
| 16.67 | 5.3176 | 66.4 | (0,0,4) |
| 16.87 | 5.2544 | 25.7 | (0,2,0) |
| 18.84 | 4.7109 | 47.8 | (0,2,2) |
| 19.11 | 4.6449 | 1.4 | (1,1,1) |
| 20.44 | 4.3445 | 2.7 | (1,1,2) |
| 22.50 | 3.9518 | 6.9 | (1,1,3) |
| 23.76 | 3.7449 | 55.9 | (1,2,0) |
| 23.81 | 3.7376 | 99.8 | (0,2,4) |
| 24.13 | 3.6882 | 7.4 | (1,2,1) |
| 25.11 | 3.5465 | 6.8 | (1,1,4) |
| 25.12 | 3.5451 | 55.2 | (0,0,6) |
| 25.21 | 3.5323 | 20.5 | (1,2,2) |
| 26.54 | 3.3591 | 100.0 | (0,1,6) |
| 26.80 | 3.3271 | 9.5 | (0,3,2) |
| 26.93 | 3.3114 | 7.5 | (1,2,3) |
| 28.13 | 3.1719 | 8.0 | (1,1,5) |
| 29.17 | 3.0618 | 45.1 | (1,2,4) |
| 30.42 | 2.9388 | 36.9 | (0,2,6) |
| 30.56 | 2.9253 | 31.8 | (0,3,4) |
| 30.82 | 2.9014 | 87.6 | (1,3,1) |
| 31.47 | 2.8431 | 3.7 | (1,1,6) |
| 31.69 | 2.8237 | 19.7 | (1,3,2) |
能量属性
形成能/原子
-1.97733
eV/atom
能量/原子
-6.70769
eV/atom
凸包距离
0.1244
eV/atom
未修正能量
-6.3230
eV/atom
体积/原子
11.93
ų
c/a 比
3.9842
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
11.9981
μB
磁有序
FiM
磁性位点数
20
磁化强度/体积
0.010050
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 · 0.560
元素家族
Metalloid-Nonmetal
溶质分数
0.440
间隙分数
0.160
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1419
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.4934
J/mol·K
Ω 参数
2.2380
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
42.355%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.7413
越小混合越稳定
VEC
5.160
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-2.432
kJ/mol 且负值为放热混合
熵归一化
0.8237
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-709325
参考引用
The crystal structure and related material properties of Cu5Si4(HO7)2 were obtained from the Materials Project database (MP-ID: mp-709325, 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_Cu5Si4(HO7)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33874900
_cell_length_b 10.50888300
_cell_length_c 21.27036000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu5Si4(HO7)2
_chemical_formula_sum 'Cu20 Si16 H8 O56'
_cell_volume 1193.35841622
_cell_formula_units_Z 4
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
Cu Cu0 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.47757800 0.31699100 0.52849500 1.0
Cu Cu5 1 0.02242200 0.81699100 0.47150500 1.0
Cu Cu6 1 0.97757800 0.68300900 0.97150500 1.0
Cu Cu7 1 0.52242200 0.18300900 0.02849500 1.0
Cu Cu8 1 0.52242200 0.68300900 0.47150500 1.0
Cu Cu9 1 0.97757800 0.18300900 0.52849500 1.0
Cu Cu10 1 0.02242200 0.31699100 0.02849500 1.0
Cu Cu11 1 0.47757800 0.81699100 0.97150500 1.0
Cu Cu12 1 0.02632100 0.25231700 0.21995100 1.0
Cu Cu13 1 0.47367900 0.75231700 0.78004900 1.0
Cu Cu14 1 0.52632100 0.74768300 0.28004900 1.0
Cu Cu15 1 0.97367900 0.24768300 0.71995100 1.0
Cu Cu16 1 0.97367900 0.74768300 0.78004900 1.0
Cu Cu17 1 0.52632100 0.24768300 0.21995100 1.0
Cu Cu18 1 0.47367900 0.25231700 0.71995100 1.0
Cu Cu19 1 0.02632100 0.75231700 0.28004900 1.0
Si Si20 1 0.27377100 0.55513200 0.36705200 1.0
Si Si21 1 0.22622900 0.05513200 0.63294800 1.0
Si Si22 1 0.77377100 0.44486800 0.13294800 1.0
Si Si23 1 0.72622900 0.94486800 0.86705200 1.0
Si Si24 1 0.72622900 0.44486800 0.63294800 1.0
Si Si25 1 0.77377100 0.94486800 0.36705200 1.0
Si Si26 1 0.22622900 0.55513200 0.86705200 1.0
Si Si27 1 0.27377100 0.05513200 0.13294800 1.0
Si Si28 1 0.76547100 0.40058400 0.33951600 1.0
Si Si29 1 0.73452900 0.90058400 0.66048400 1.0
Si Si30 1 0.26547100 0.59941600 0.16048400 1.0
Si Si31 1 0.23452900 0.09941600 0.83951600 1.0
Si Si32 1 0.23452900 0.59941600 0.66048400 1.0
Si Si33 1 0.26547100 0.09941600 0.33951600 1.0
Si Si34 1 0.73452900 0.40058400 0.83951600 1.0
Si Si35 1 0.76547100 0.90058400 0.16048400 1.0
H H36 1 0.82690200 0.75815900 0.08155400 1.0
H H37 1 0.67309800 0.25815900 0.91844600 1.0
H H38 1 0.32690200 0.24184100 0.41844600 1.0
H H39 1 0.17309800 0.74184100 0.58155400 1.0
H H40 1 0.17309800 0.24184100 0.91844600 1.0
H H41 1 0.32690200 0.74184100 0.08155400 1.0
H H42 1 0.67309800 0.75815900 0.58155400 1.0
H H43 1 0.82690200 0.25815900 0.41844600 1.0
O O44 1 0.28827800 0.54828900 0.44415000 1.0
O O45 1 0.21172200 0.04828900 0.55585000 1.0
O O46 1 0.78827800 0.45171100 0.05585000 1.0
O O47 1 0.71172200 0.95171100 0.94415000 1.0
O O48 1 0.71172200 0.45171100 0.55585000 1.0
O O49 1 0.78827800 0.95171100 0.44415000 1.0
O O50 1 0.21172200 0.54828900 0.94415000 1.0
O O51 1 0.28827800 0.04828900 0.05585000 1.0
O O52 1 0.71225900 0.32739600 0.40678300 1.0
O O53 1 0.78774100 0.82739600 0.59321700 1.0
O O54 1 0.21225900 0.67260400 0.09321700 1.0
O O55 1 0.28774100 0.17260400 0.90678300 1.0
O O56 1 0.28774100 0.67260400 0.59321700 1.0
O O57 1 0.21225900 0.17260400 0.40678300 1.0
O O58 1 0.78774100 0.32739600 0.90678300 1.0
O O59 1 0.71225900 0.82739600 0.09321700 1.0
O O60 1 0.27036500 0.70400500 0.34286500 1.0
O O61 1 0.22963500 0.20400500 0.65713500 1.0
O O62 1 0.77036500 0.29599500 0.15713500 1.0
O O63 1 0.72963500 0.79599500 0.84286500 1.0
O O64 1 0.72963500 0.29599500 0.65713500 1.0
O O65 1 0.77036500 0.79599500 0.34286500 1.0
O O66 1 0.22963500 0.70400500 0.84286500 1.0
O O67 1 0.27036500 0.20400500 0.15713500 1.0
O O68 1 0.52402000 0.49478300 0.33285800 1.0
O O69 1 0.97598000 0.99478300 0.66714200 1.0
O O70 1 0.02402000 0.50521700 0.16714200 1.0
O O71 1 0.47598000 0.00521700 0.83285800 1.0
O O72 1 0.47598000 0.50521700 0.66714200 1.0
O O73 1 0.02402000 0.00521700 0.33285800 1.0
O O74 1 0.97598000 0.49478300 0.83285800 1.0
O O75 1 0.52402000 0.99478300 0.16714200 1.0
O O76 1 0.02607500 0.48147300 0.34047100 1.0
O O77 1 0.47392500 0.98147300 0.65952900 1.0
O O78 1 0.52607500 0.51852700 0.15952900 1.0
O O79 1 0.97392500 0.01852700 0.84047100 1.0
O O80 1 0.97392500 0.51852700 0.65952900 1.0
O O81 1 0.52607500 0.01852700 0.34047100 1.0
O O82 1 0.47392500 0.48147300 0.84047100 1.0
O O83 1 0.02607500 0.98147300 0.15952900 1.0
O O84 1 0.77727000 0.30273600 0.28048500 1.0
O O85 1 0.72273000 0.80273600 0.71951500 1.0
O O86 1 0.27727000 0.69726400 0.21951500 1.0
O O87 1 0.22273000 0.19726400 0.78048500 1.0
O O88 1 0.22273000 0.69726400 0.71951500 1.0
O O89 1 0.27727000 0.19726400 0.28048500 1.0
O O90 1 0.72273000 0.30273600 0.78048500 1.0
O O91 1 0.77727000 0.80273600 0.21951500 1.0
O O92 1 0.85866300 0.66184900 0.48534600 1.0
O O93 1 0.64133700 0.16184900 0.51465400 1.0
O O94 1 0.35866300 0.33815100 0.01465400 1.0
O O95 1 0.14133700 0.83815100 0.98534600 1.0
O O96 1 0.14133700 0.33815100 0.51465400 1.0
O O97 1 0.35866300 0.83815100 0.48534600 1.0
O O98 1 0.64133700 0.66184900 0.98534600 1.0
O O99 1 0.85866300 0.16184900 0.01465400 1.0
