CuH36C8(N5O4)2
高熵材料 HEA空间群: C2/c (#15)
基础信息
化学式
CuH36C8(N5O4)2
MP-ID
mp-698361
元素数
5
位点数
126
密度
1.4112
g/cm³
体积
1,091.90
ų
晶胞参数 a
12.4816
Å
晶胞参数 b
12.4816
Å
晶胞参数 c
13.4524
Å
α 角
74.94
°
β 角
74.94
°
γ 角
32.77
°
空间群
C2/c
点群
2/m
晶体系统
Monoclinic
Bravais 格子
mC
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 |
|---|---|---|---|
| 7.67 | 11.5272 | 100.0 | (1,1,0) |
| 13.15 | 6.7343 | 10.8 | (1,0,0) |
| 13.68 | 6.4748 | 1.7 | (0,0,2) |
| 14.34 | 6.1782 | 63.1 | (1,0,1) |
| 15.30 | 5.7901 | 72.8 | (1,0,-1) |
| 15.37 | 5.7636 | 12.2 | (2,2,0) |
| 17.08 | 5.1916 | 1.1 | (2,1,0) |
| 17.43 | 5.0874 | 5.8 | (1,1,-2) |
| 18.24 | 4.8636 | 6.8 | (1,0,2) |
| 19.55 | 4.5404 | 36.3 | (2,1,-1) |
| 19.76 | 4.4932 | 2.7 | (1,0,-2) |
| 22.51 | 3.9499 | 8.6 | (3,2,1) |
| 23.06 | 3.8574 | 1.8 | (3,2,0) |
| 23.15 | 3.8424 | 10.0 | (3,3,0) |
| 23.51 | 3.7847 | 8.1 | (3,3,2) |
| 23.59 | 3.7722 | 9.2 | (1,0,3) |
| 24.28 | 3.6652 | 6.6 | (2,1,3) |
| 25.30 | 3.5207 | 39.0 | (1,-1,0) |
| 25.37 | 3.5101 | 36.4 | (1,0,-3) |
| 25.55 | 3.4870 | 5.9 | (3,2,-1) |
| 26.23 | 3.3974 | 39.7 | (1,-1,1) |
| 26.47 | 3.3672 | 49.9 | (2,0,0) |
| 26.50 | 3.3629 | 1.0 | (1,1,4) |
| 26.83 | 3.3235 | 7.7 | (2,0,1) |
能量属性
形成能/原子
-0.54928
eV/atom
能量/原子
-5.67848
eV/atom
凸包距离
0.1346
eV/atom
未修正能量
-5.5912
eV/atom
体积/原子
8.67
ų
c/a 比
1.0778
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
1.9255
μB
磁有序
FM
磁性位点数
2
磁化强度/体积
0.001760
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 · 0.571
元素家族
Alkali-AlkEarth
溶质分数
0.429
间隙分数
0.286
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2018
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.9918
J/mol·K
Ω 参数
5.2626
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
55.412%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.4637
越小混合越稳定
VEC
2.556
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.010
kJ/mol 且负值为放热混合
熵归一化
0.7467
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-698361
参考引用
The crystal structure and related material properties of CuH36C8(N5O4)2 were obtained from the Materials Project database (MP-ID: mp-698361, 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_CuH36C8(N5O4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.48157102
_cell_length_b 12.48157102
_cell_length_c 13.45240854
_cell_angle_alpha 74.93898065
_cell_angle_beta 74.93898065
_cell_angle_gamma 32.76803724
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH36C8(N5O4)2
_chemical_formula_sum 'Cu2 H72 C16 N20 O16'
_cell_volume 1091.90262406
_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
Cu Cu0 1 0.30203300 0.69796700 0.25000000 1.0
Cu Cu1 1 0.69796700 0.30203300 0.75000000 1.0
H H2 1 0.23405800 0.61485400 0.84851400 1.0
H H3 1 0.38514600 0.76594200 0.65148600 1.0
H H4 1 0.76594200 0.38514600 0.15148600 1.0
H H5 1 0.61485400 0.23405800 0.34851400 1.0
H H6 1 0.97961900 0.85898000 0.87638000 1.0
H H7 1 0.14102000 0.02038100 0.62362000 1.0
H H8 1 0.02038100 0.14102000 0.12362000 1.0
H H9 1 0.85898000 0.97961900 0.37638000 1.0
H H10 1 0.17740300 0.92377800 0.93333800 1.0
H H11 1 0.07622200 0.82259700 0.56666200 1.0
H H12 1 0.82259700 0.07622200 0.06666200 1.0
H H13 1 0.92377800 0.17740300 0.43333800 1.0
H H14 1 0.15019200 0.89245200 0.82679000 1.0
H H15 1 0.10754800 0.84980800 0.67321000 1.0
H H16 1 0.84980800 0.10754800 0.17321000 1.0
H H17 1 0.89245200 0.15019200 0.32679000 1.0
H H18 1 0.38944600 0.69315400 0.87314200 1.0
H H19 1 0.30684600 0.61055400 0.62685800 1.0
H H20 1 0.61055400 0.30684600 0.12685800 1.0
H H21 1 0.69315400 0.38944600 0.37314200 1.0
H H22 1 0.55941100 0.13957800 0.05144300 1.0
H H23 1 0.86042200 0.44058900 0.44855700 1.0
H H24 1 0.44058900 0.86042200 0.94855700 1.0
H H25 1 0.13957800 0.55941100 0.55144300 1.0
H H26 1 0.35271900 0.37600500 0.05303200 1.0
H H27 1 0.62399500 0.64728100 0.44696800 1.0
H H28 1 0.64728100 0.62399500 0.94696800 1.0
H H29 1 0.37600500 0.35271900 0.55303200 1.0
H H30 1 0.90190800 0.80279000 0.11151700 1.0
H H31 1 0.19721000 0.09809200 0.38848300 1.0
H H32 1 0.09809200 0.19721000 0.88848300 1.0
H H33 1 0.80279000 0.90190800 0.61151700 1.0
H H34 1 0.76265900 0.84303300 0.06604700 1.0
H H35 1 0.15696700 0.23734100 0.43395300 1.0
H H36 1 0.23734100 0.15696700 0.93395300 1.0
H H37 1 0.84303300 0.76265900 0.56604700 1.0
H H38 1 0.63585600 0.97554800 0.23997500 1.0
H H39 1 0.02445200 0.36414400 0.26002500 1.0
H H40 1 0.36414400 0.02445200 0.76002500 1.0
H H41 1 0.97554800 0.63585600 0.73997500 1.0
H H42 1 0.43117000 0.17098100 0.29614000 1.0
H H43 1 0.82901900 0.56883000 0.20386000 1.0
H H44 1 0.56883000 0.82901900 0.70386000 1.0
H H45 1 0.17098100 0.43117000 0.79614000 1.0
H H46 1 0.77607500 0.67868800 0.47822500 1.0
H H47 1 0.32131200 0.22392500 0.02177500 1.0
H H48 1 0.22392500 0.32131200 0.52177500 1.0
H H49 1 0.67868800 0.77607500 0.97822500 1.0
H H50 1 0.70976200 0.85185900 0.41526100 1.0
H H51 1 0.14814100 0.29023800 0.08473900 1.0
H H52 1 0.29023800 0.14814100 0.58473900 1.0
H H53 1 0.85185900 0.70976200 0.91526100 1.0
H H54 1 0.33254000 0.74136900 0.05193500 1.0
H H55 1 0.25863100 0.66746000 0.44806500 1.0
H H56 1 0.66746000 0.25863100 0.94806500 1.0
H H57 1 0.74136900 0.33254000 0.55193500 1.0
H H58 1 0.23667300 0.55164400 0.36057600 1.0
H H59 1 0.44835600 0.76332700 0.13942400 1.0
H H60 1 0.76332700 0.44835600 0.63942400 1.0
H H61 1 0.55164400 0.23667300 0.86057600 1.0
H H62 1 0.09644000 0.49606300 0.22187100 1.0
H H63 1 0.50393700 0.90356000 0.27812900 1.0
H H64 1 0.90356000 0.50393700 0.77812900 1.0
H H65 1 0.49606300 0.09644000 0.72187100 1.0
H H66 1 0.08969400 0.52394900 0.34061700 1.0
H H67 1 0.47605100 0.91030600 0.15938300 1.0
H H68 1 0.91030600 0.47605100 0.65938300 1.0
H H69 1 0.52394900 0.08969400 0.84061700 1.0
H H70 1 0.10161100 0.64972500 0.96425700 1.0
H H71 1 0.35027500 0.89838900 0.53574300 1.0
H H72 1 0.89838900 0.35027500 0.03574300 1.0
H H73 1 0.64972500 0.10161100 0.46425700 1.0
C C74 1 0.21963400 0.68720200 0.06547100 1.0
C C75 1 0.31279800 0.78036600 0.43452900 1.0
C C76 1 0.78036600 0.31279800 0.93452900 1.0
C C77 1 0.68720200 0.21963400 0.56547100 1.0
C C78 1 0.18862300 0.57379500 0.22427200 1.0
C C79 1 0.42620500 0.81137700 0.27572800 1.0
C C80 1 0.81137700 0.42620500 0.77572800 1.0
C C81 1 0.57379500 0.18862300 0.72427200 1.0
C C82 1 0.12110400 0.71513600 0.91032300 1.0
C C83 1 0.28486400 0.87889600 0.58967700 1.0
C C84 1 0.87889600 0.28486400 0.08967700 1.0
C C85 1 0.71513600 0.12110400 0.41032300 1.0
C C86 1 0.22948700 0.81516800 0.89657700 1.0
C C87 1 0.18483200 0.77051300 0.60342300 1.0
C C88 1 0.77051300 0.18483200 0.10342300 1.0
C C89 1 0.81516800 0.22948700 0.39657700 1.0
N N90 1 0.29519600 0.70029800 0.10525700 1.0
N N91 1 0.29970200 0.70480400 0.39474300 1.0
N N92 1 0.70480400 0.29970200 0.89474300 1.0
N N93 1 0.70029800 0.29519600 0.60525700 1.0
N N94 1 0.22758300 0.60429200 0.28574700 1.0
N N95 1 0.39570800 0.77241700 0.21425300 1.0
N N96 1 0.77241700 0.39570800 0.71425300 1.0
N N97 1 0.60429200 0.22758300 0.78574700 1.0
N N98 1 0.16123500 0.48272300 0.26807300 1.0
N N99 1 0.51727700 0.83876500 0.23192700 1.0
N N100 1 0.83876500 0.51727700 0.73192700 1.0
N N101 1 0.48272300 0.16123500 0.76807300 1.0
N N102 1 0.17276000 0.61963500 0.12079100 1.0
N N103 1 0.38036500 0.82724000 0.37920900 1.0
N N104 1 0.82724000 0.38036500 0.87920900 1.0
N N105 1 0.61963500 0.17276000 0.62079100 1.0
N N106 1 0.18334300 0.74366300 0.96302900 1.0
N N107 1 0.25633700 0.81665700 0.53697100 1.0
N N108 1 0.81665700 0.25633700 0.03697100 1.0
N N109 1 0.74366300 0.18334300 0.46302900 1.0
O O110 1 0.44152500 0.26271200 0.01210200 1.0
O O111 1 0.73728800 0.55847500 0.48789800 1.0
O O112 1 0.55847500 0.73728800 0.98789800 1.0
O O113 1 0.26271200 0.44152500 0.51210200 1.0
O O114 1 0.76227000 0.89412100 0.11287000 1.0
O O115 1 0.10587900 0.23773000 0.38713000 1.0
O O116 1 0.23773000 0.10587900 0.88713000 1.0
O O117 1 0.89412100 0.76227000 0.61287000 1.0
O O118 1 0.55541000 0.02524500 0.30734800 1.0
O O119 1 0.97475500 0.44459000 0.19265200 1.0
O O120 1 0.44459000 0.97475500 0.69265200 1.0
O O121 1 0.02524500 0.55541000 0.80734800 1.0
O O122 1 0.80724500 0.73305900 0.46380200 1.0
O O123 1 0.26694100 0.19275500 0.03619800 1.0
O O124 1 0.19275500 0.26694100 0.53619800 1.0
O O125 1 0.73305900 0.80724500 0.96380200 1.0
