U2CuP2(HO)24
高熵材料 HEA空间群: P4/nnc (#126)
基础信息
化学式
U2CuP2(HO)24
MP-ID
mp-699498
元素数
5
位点数
106
密度
3.1992
g/cm³
体积
1,048.20
ų
晶胞参数 a
7.0482
Å
晶胞参数 b
7.0482
Å
晶胞参数 c
21.1004
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P4/nnc
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tP
稳定性
Yes
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 |
|---|---|---|---|
| 8.38 | 10.5502 | 100.0 | (0,0,2) |
| 13.24 | 6.6851 | 36.9 | (1,0,1) |
| 16.81 | 5.2751 | 24.9 | (0,0,4) |
| 17.80 | 4.9838 | 50.7 | (1,1,0) |
| 17.82 | 4.9786 | 29.8 | (1,0,3) |
| 19.70 | 4.5063 | 26.9 | (1,1,2) |
| 24.57 | 3.6227 | 8.2 | (1,1,4) |
| 24.59 | 3.6207 | 84.9 | (1,0,5) |
| 25.27 | 3.5241 | 51.1 | (2,0,0) |
| 26.67 | 3.3425 | 43.2 | (2,0,2) |
| 28.63 | 3.1175 | 14.6 | (2,1,1) |
| 29.58 | 3.0201 | 2.6 | (2,1,2) |
| 30.51 | 2.9303 | 21.4 | (2,0,4) |
| 31.09 | 2.8764 | 17.1 | (2,1,3) |
| 31.13 | 2.8734 | 2.0 | (1,1,6) |
| 32.30 | 2.7715 | 9.6 | (1,0,7) |
| 35.55 | 2.5254 | 16.9 | (2,1,5) |
| 36.04 | 2.4919 | 9.7 | (2,2,0) |
| 37.07 | 2.4252 | 18.9 | (2,2,2) |
| 38.56 | 2.3350 | 5.8 | (3,0,1) |
| 38.62 | 2.3312 | 2.5 | (1,1,8) |
| 40.02 | 2.2532 | 6.2 | (2,2,4) |
| 40.47 | 2.2288 | 25.2 | (3,1,0) |
| 40.48 | 2.2284 | 5.5 | (3,0,3) |
能量属性
形成能/原子
-1.81945
eV/atom
能量/原子
-6.30526
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.9942
eV/atom
体积/原子
9.89
ų
c/a 比
2.9937
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
2.8573
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.002730
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 · 0.453
元素家族
Alkali-AlkEarth
溶质分数
0.547
间隙分数
0.038
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0397
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.6444
J/mol·K
Ω 参数
26.4036
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
66.093%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.6695
越小混合越稳定
VEC
2.765
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.040
kJ/mol 且负值为放热混合
熵归一化
0.6460
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-699498
参考引用
The crystal structure and related material properties of U2CuP2(HO)24 were obtained from the Materials Project database (MP-ID: mp-699498, 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_U2CuP2(HO)24
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04817400
_cell_length_b 7.04817400
_cell_length_c 21.10035800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CuP2(HO)24
_chemical_formula_sum 'U4 Cu2 P4 H48 O48'
_cell_volume 1048.19735137
_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
U U0 1 0.50000000 0.50000000 0.29129700 1.0
U U1 1 0.50000000 0.50000000 0.70870300 1.0
U U2 1 0.00000000 0.00000000 0.20870300 1.0
U U3 1 0.00000000 0.00000000 0.79129700 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1.0
P P6 1 0.00000000 0.50000000 0.25000000 1.0
P P7 1 0.00000000 0.50000000 0.75000000 1.0
P P8 1 0.50000000 0.00000000 0.25000000 1.0
P P9 1 0.50000000 0.00000000 0.75000000 1.0
H H10 1 0.84032100 0.14885400 0.41539500 1.0
H H11 1 0.15967900 0.85114600 0.41539500 1.0
H H12 1 0.15967900 0.14885400 0.58460500 1.0
H H13 1 0.84032100 0.85114600 0.58460500 1.0
H H14 1 0.65967900 0.35114600 0.08460500 1.0
H H15 1 0.34032100 0.64885400 0.08460500 1.0
H H16 1 0.34032100 0.35114600 0.91539500 1.0
H H17 1 0.65967900 0.64885400 0.91539500 1.0
H H18 1 0.14885400 0.84032100 0.58460500 1.0
H H19 1 0.85114600 0.15967900 0.58460500 1.0
H H20 1 0.14885400 0.15967900 0.41539500 1.0
H H21 1 0.85114600 0.84032100 0.41539500 1.0
H H22 1 0.35114600 0.65967900 0.91539500 1.0
H H23 1 0.64885400 0.34032100 0.91539500 1.0
H H24 1 0.35114600 0.34032100 0.08460500 1.0
H H25 1 0.64885400 0.65967900 0.08460500 1.0
H H26 1 0.90342600 0.32236400 0.37310300 1.0
H H27 1 0.09657400 0.67763600 0.37310300 1.0
H H28 1 0.09657400 0.32236400 0.62689700 1.0
H H29 1 0.90342600 0.67763600 0.62689700 1.0
H H30 1 0.59657400 0.17763600 0.12689700 1.0
H H31 1 0.40342600 0.82236400 0.12689700 1.0
H H32 1 0.40342600 0.17763600 0.87310300 1.0
H H33 1 0.59657400 0.82236400 0.87310300 1.0
H H34 1 0.32236400 0.90342600 0.62689700 1.0
H H35 1 0.67763600 0.09657400 0.62689700 1.0
H H36 1 0.32236400 0.09657400 0.37310300 1.0
H H37 1 0.67763600 0.90342600 0.37310300 1.0
H H38 1 0.17763600 0.59657400 0.87310300 1.0
H H39 1 0.82236400 0.40342600 0.87310300 1.0
H H40 1 0.17763600 0.40342600 0.12689700 1.0
H H41 1 0.82236400 0.59657400 0.12689700 1.0
H H42 1 0.84492300 0.41611800 0.47034500 1.0
H H43 1 0.15507700 0.58388200 0.47034500 1.0
H H44 1 0.15507700 0.41611800 0.52965500 1.0
H H45 1 0.84492300 0.58388200 0.52965500 1.0
H H46 1 0.65507700 0.08388200 0.02965500 1.0
H H47 1 0.34492300 0.91611800 0.02965500 1.0
H H48 1 0.34492300 0.08388200 0.97034500 1.0
H H49 1 0.65507700 0.91611800 0.97034500 1.0
H H50 1 0.41611800 0.84492300 0.52965500 1.0
H H51 1 0.58388200 0.15507700 0.52965500 1.0
H H52 1 0.41611800 0.15507700 0.47034500 1.0
H H53 1 0.58388200 0.84492300 0.47034500 1.0
H H54 1 0.08388200 0.65507700 0.97034500 1.0
H H55 1 0.91611800 0.34492300 0.97034500 1.0
H H56 1 0.08388200 0.34492300 0.02965500 1.0
H H57 1 0.91611800 0.65507700 0.02965500 1.0
O O58 1 0.50000000 0.50000000 0.37735600 1.0
O O59 1 0.50000000 0.50000000 0.62264400 1.0
O O60 1 0.00000000 0.00000000 0.12264400 1.0
O O61 1 0.00000000 0.00000000 0.87735600 1.0
O O62 1 0.50000000 0.50000000 0.20515800 1.0
O O63 1 0.50000000 0.50000000 0.79484200 1.0
O O64 1 0.00000000 0.00000000 0.29484200 1.0
O O65 1 0.00000000 0.00000000 0.70515800 1.0
O O66 1 0.77285800 0.50000000 0.50000000 1.0
O O67 1 0.22714200 0.50000000 0.50000000 1.0
O O68 1 0.72714200 0.00000000 0.00000000 1.0
O O69 1 0.27285800 0.00000000 0.00000000 1.0
O O70 1 0.50000000 0.77285800 0.50000000 1.0
O O71 1 0.50000000 0.22714200 0.50000000 1.0
O O72 1 0.00000000 0.72714200 0.00000000 1.0
O O73 1 0.00000000 0.27285800 0.00000000 1.0
O O74 1 0.82667400 0.46197700 0.29390400 1.0
O O75 1 0.17332600 0.53802300 0.29390400 1.0
O O76 1 0.17332600 0.46197700 0.70609600 1.0
O O77 1 0.82667400 0.53802300 0.70609600 1.0
O O78 1 0.67332600 0.03802300 0.20609600 1.0
O O79 1 0.32667400 0.96197700 0.20609600 1.0
O O80 1 0.32667400 0.03802300 0.79390400 1.0
O O81 1 0.67332600 0.96197700 0.79390400 1.0
O O82 1 0.46197700 0.82667400 0.70609600 1.0
O O83 1 0.53802300 0.17332600 0.70609600 1.0
O O84 1 0.46197700 0.17332600 0.29390400 1.0
O O85 1 0.53802300 0.82667400 0.29390400 1.0
O O86 1 0.03802300 0.67332600 0.79390400 1.0
O O87 1 0.96197700 0.32667400 0.79390400 1.0
O O88 1 0.03802300 0.32667400 0.20609600 1.0
O O89 1 0.96197700 0.67332600 0.20609600 1.0
O O90 1 0.92282500 0.26490600 0.41519300 1.0
O O91 1 0.07717500 0.73509400 0.41519300 1.0
O O92 1 0.07717500 0.26490600 0.58480700 1.0
O O93 1 0.92282500 0.73509400 0.58480700 1.0
O O94 1 0.57717500 0.23509400 0.08480700 1.0
O O95 1 0.42282500 0.76490600 0.08480700 1.0
O O96 1 0.42282500 0.23509400 0.91519300 1.0
O O97 1 0.57717500 0.76490600 0.91519300 1.0
O O98 1 0.26490600 0.92282500 0.58480700 1.0
O O99 1 0.73509400 0.07717500 0.58480700 1.0
O O100 1 0.26490600 0.07717500 0.41519300 1.0
O O101 1 0.73509400 0.92282500 0.41519300 1.0
O O102 1 0.23509400 0.57717500 0.91519300 1.0
O O103 1 0.76490600 0.42282500 0.91519300 1.0
O O104 1 0.23509400 0.42282500 0.08480700 1.0
O O105 1 0.76490600 0.57717500 0.08480700 1.0
