CuH12(BrO6)2
高熵材料 HEA空间群: Pa-3 (#205)
基础信息
化学式
CuH12(BrO6)2
MP-ID
mp-740737
元素数
4
位点数
108
密度
2.4070
g/cm³
体积
1,179.55
ų
晶胞参数 a
10.5659
Å
晶胞参数 b
10.5659
Å
晶胞参数 c
10.5659
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pa-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
No
堆积分数
0.5236
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 |
|---|---|---|---|
| 14.52 | 6.1002 | 38.3 | (1,1,1) |
| 18.78 | 4.7252 | 96.8 | (2,1,0) |
| 20.59 | 4.3135 | 9.2 | (2,1,1) |
| 23.82 | 3.7356 | 38.9 | (2,2,0) |
| 25.29 | 3.5220 | 3.2 | (3,0,0) |
| 28.01 | 3.1857 | 100.0 | (3,1,1) |
| 29.28 | 3.0501 | 3.8 | (2,2,2) |
| 30.50 | 2.9305 | 2.4 | (3,2,0) |
| 31.69 | 2.8239 | 59.8 | (3,2,1) |
| 33.94 | 2.6415 | 19.6 | (4,0,0) |
| 35.02 | 2.5626 | 7.8 | (3,2,2) |
| 36.07 | 2.4904 | 1.7 | (3,3,0) |
| 37.09 | 2.4240 | 18.6 | (3,3,1) |
| 38.09 | 2.3626 | 27.7 | (4,2,0) |
| 39.07 | 2.3057 | 8.7 | (4,2,1) |
| 40.03 | 2.2527 | 1.1 | (3,3,2) |
| 41.89 | 2.1568 | 3.4 | (4,2,2) |
| 43.68 | 2.0721 | 11.3 | (4,3,1) |
| 44.56 | 2.0334 | 54.1 | (3,3,3) |
| 46.27 | 1.9620 | 15.6 | (4,3,2) |
| 47.11 | 1.9291 | 6.9 | (5,2,1) |
| 48.75 | 1.8678 | 16.8 | (4,4,0) |
| 49.56 | 1.8393 | 4.9 | (5,2,2) |
| 51.15 | 1.7860 | 11.9 | (5,3,1) |
能量属性
形成能/原子
-0.54421
eV/atom
能量/原子
-4.52535
eV/atom
凸包距离
0.4248
eV/atom
未修正能量
-4.2200
eV/atom
体积/原子
10.92
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
Yes
总磁矩
4.3081
μB
磁有序
FM
磁性位点数
8
磁化强度/体积
0.003650
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
H · 0.444
元素家族
Alkali-AlkEarth
溶质分数
0.556
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
1.0357
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.6107
J/mol·K
Ω 参数
0.0000
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
57.441%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6115
越小混合越稳定
VEC
3.000
价电子浓度，影响相稳定性
混合焓 ΔH_mix
0.000
kJ/mol 且负值为放热混合
熵归一化
0.7471
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-740737
参考引用
The crystal structure and related material properties of CuH12(BrO6)2 were obtained from the Materials Project database (MP-ID: mp-740737, 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_CuH12(BrO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.56587300
_cell_length_b 10.56587300
_cell_length_c 10.56587300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH12(BrO6)2
_chemical_formula_sum 'Cu4 H48 Br8 O48'
_cell_volume 1179.54946703
_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 0.50000000 0.50000000 0.00000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1.0
H H4 1 0.11301700 0.60899900 0.22728900 1.0
H H5 1 0.88698300 0.10899900 0.27271100 1.0
H H6 1 0.38698300 0.39100100 0.72728900 1.0
H H7 1 0.61301700 0.89100100 0.77271100 1.0
H H8 1 0.22728900 0.11301700 0.60899900 1.0
H H9 1 0.27271100 0.88698300 0.10899900 1.0
H H10 1 0.72728900 0.38698300 0.39100100 1.0
H H11 1 0.77271100 0.61301700 0.89100100 1.0
H H12 1 0.60899900 0.22728900 0.11301700 1.0
H H13 1 0.10899900 0.27271100 0.88698300 1.0
H H14 1 0.39100100 0.72728900 0.38698300 1.0
H H15 1 0.89100100 0.77271100 0.61301700 1.0
H H16 1 0.88698300 0.39100100 0.77271100 1.0
H H17 1 0.11301700 0.89100100 0.72728900 1.0
H H18 1 0.61301700 0.60899900 0.27271100 1.0
H H19 1 0.38698300 0.10899900 0.22728900 1.0
H H20 1 0.77271100 0.88698300 0.39100100 1.0
H H21 1 0.72728900 0.11301700 0.89100100 1.0
H H22 1 0.27271100 0.61301700 0.60899900 1.0
H H23 1 0.22728900 0.38698300 0.10899900 1.0
H H24 1 0.39100100 0.77271100 0.88698300 1.0
H H25 1 0.89100100 0.72728900 0.11301700 1.0
H H26 1 0.60899900 0.27271100 0.61301700 1.0
H H27 1 0.10899900 0.22728900 0.38698300 1.0
H H28 1 0.18621600 0.39556500 0.90394900 1.0
H H29 1 0.81378400 0.89556500 0.59605100 1.0
H H30 1 0.31378400 0.60443500 0.40394900 1.0
H H31 1 0.68621600 0.10443500 0.09605100 1.0
H H32 1 0.90394900 0.18621600 0.39556500 1.0
H H33 1 0.59605100 0.81378400 0.89556500 1.0
H H34 1 0.40394900 0.31378400 0.60443500 1.0
H H35 1 0.09605100 0.68621600 0.10443500 1.0
H H36 1 0.39556500 0.90394900 0.18621600 1.0
H H37 1 0.89556500 0.59605100 0.81378400 1.0
H H38 1 0.60443500 0.40394900 0.31378400 1.0
H H39 1 0.10443500 0.09605100 0.68621600 1.0
H H40 1 0.81378400 0.60443500 0.09605100 1.0
H H41 1 0.18621600 0.10443500 0.40394900 1.0
H H42 1 0.68621600 0.39556500 0.59605100 1.0
H H43 1 0.31378400 0.89556500 0.90394900 1.0
H H44 1 0.09605100 0.81378400 0.60443500 1.0
H H45 1 0.40394900 0.18621600 0.10443500 1.0
H H46 1 0.59605100 0.68621600 0.39556500 1.0
H H47 1 0.90394900 0.31378400 0.89556500 1.0
H H48 1 0.60443500 0.09605100 0.81378400 1.0
H H49 1 0.10443500 0.40394900 0.18621600 1.0
H H50 1 0.39556500 0.59605100 0.68621600 1.0
H H51 1 0.89556500 0.90394900 0.31378400 1.0
Br Br52 1 0.15868000 0.84132000 0.34132000 1.0
Br Br53 1 0.84132000 0.34132000 0.15868000 1.0
Br Br54 1 0.34132000 0.15868000 0.84132000 1.0
Br Br55 1 0.65868000 0.65868000 0.65868000 1.0
Br Br56 1 0.84132000 0.15868000 0.65868000 1.0
Br Br57 1 0.15868000 0.65868000 0.84132000 1.0
Br Br58 1 0.65868000 0.84132000 0.15868000 1.0
Br Br59 1 0.34132000 0.34132000 0.34132000 1.0
O O60 1 0.15655500 0.63264800 0.14959400 1.0
O O61 1 0.84344500 0.13264800 0.35040600 1.0
O O62 1 0.34344500 0.36735200 0.64959400 1.0
O O63 1 0.65655500 0.86735200 0.85040600 1.0
O O64 1 0.14959400 0.15655500 0.63264800 1.0
O O65 1 0.35040600 0.84344500 0.13264800 1.0
O O66 1 0.64959400 0.34344500 0.36735200 1.0
O O67 1 0.85040600 0.65655500 0.86735200 1.0
O O68 1 0.63264800 0.14959400 0.15655500 1.0
O O69 1 0.13264800 0.35040600 0.84344500 1.0
O O70 1 0.36735200 0.64959400 0.34344500 1.0
O O71 1 0.86735200 0.85040600 0.65655500 1.0
O O72 1 0.84344500 0.36735200 0.85040600 1.0
O O73 1 0.15655500 0.86735200 0.64959400 1.0
O O74 1 0.65655500 0.63264800 0.35040600 1.0
O O75 1 0.34344500 0.13264800 0.14959400 1.0
O O76 1 0.85040600 0.84344500 0.36735200 1.0
O O77 1 0.64959400 0.15655500 0.86735200 1.0
O O78 1 0.35040600 0.65655500 0.63264800 1.0
O O79 1 0.14959400 0.34344500 0.13264800 1.0
O O80 1 0.36735200 0.85040600 0.84344500 1.0
O O81 1 0.86735200 0.64959400 0.15655500 1.0
O O82 1 0.63264800 0.35040600 0.65655500 1.0
O O83 1 0.13264800 0.14959400 0.34344500 1.0
O O84 1 0.51561500 0.60461100 0.85707600 1.0
O O85 1 0.48438500 0.10461100 0.64292400 1.0
O O86 1 0.98438500 0.39538900 0.35707600 1.0
O O87 1 0.01561500 0.89538900 0.14292400 1.0
O O88 1 0.85707600 0.51561500 0.60461100 1.0
O O89 1 0.64292400 0.48438500 0.10461100 1.0
O O90 1 0.35707600 0.98438500 0.39538900 1.0
O O91 1 0.14292400 0.01561500 0.89538900 1.0
O O92 1 0.60461100 0.85707600 0.51561500 1.0
O O93 1 0.10461100 0.64292400 0.48438500 1.0
O O94 1 0.39538900 0.35707600 0.98438500 1.0
O O95 1 0.89538900 0.14292400 0.01561500 1.0
O O96 1 0.48438500 0.39538900 0.14292400 1.0
O O97 1 0.51561500 0.89538900 0.35707600 1.0
O O98 1 0.01561500 0.60461100 0.64292400 1.0
O O99 1 0.98438500 0.10461100 0.85707600 1.0
O O100 1 0.14292400 0.48438500 0.39538900 1.0
O O101 1 0.35707600 0.51561500 0.89538900 1.0
O O102 1 0.64292400 0.01561500 0.60461100 1.0
O O103 1 0.85707600 0.98438500 0.10461100 1.0
O O104 1 0.39538900 0.14292400 0.48438500 1.0
O O105 1 0.89538900 0.35707600 0.51561500 1.0
O O106 1 0.60461100 0.64292400 0.01561500 1.0
O O107 1 0.10461100 0.85707600 0.98438500 1.0
