CuH12(NO)6
高熵材料 HEA空间群: Pnnm (#58)
基础信息
化学式
CuH12(NO)6
MP-ID
mp-721035
元素数
4
位点数
200
密度
1.4308
g/cm³
体积
2,373.88
ų
晶胞参数 a
7.5875
Å
晶胞参数 b
12.0870
Å
晶胞参数 c
25.8847
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnnm
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 |
|---|---|---|---|
| 6.83 | 12.9424 | 35.2 | (0,0,2) |
| 8.07 | 10.9518 | 11.5 | (0,1,1) |
| 10.01 | 8.8337 | 17.3 | (0,1,2) |
| 12.16 | 7.2811 | 3.2 | (1,0,1) |
| 12.61 | 7.0226 | 2.9 | (0,1,3) |
| 13.78 | 6.4262 | 98.2 | (1,1,0) |
| 14.66 | 6.0435 | 28.9 | (0,2,0) |
| 15.05 | 5.8852 | 7.1 | (0,2,1) |
| 15.39 | 5.7558 | 37.8 | (1,1,2) |
| 15.53 | 5.7050 | 21.7 | (0,1,4) |
| 15.55 | 5.6978 | 8.0 | (1,0,3) |
| 16.19 | 5.4759 | 6.1 | (0,2,2) |
| 17.21 | 5.1539 | 3.5 | (1,1,3) |
| 17.92 | 4.9500 | 10.0 | (0,2,3) |
| 19.08 | 4.6503 | 2.7 | (1,2,1) |
| 19.47 | 4.5598 | 70.1 | (1,1,4) |
| 20.00 | 4.4403 | 3.7 | (1,2,2) |
| 20.59 | 4.3141 | 12.5 | (0,0,6) |
| 21.43 | 4.1458 | 21.0 | (1,2,3) |
| 22.05 | 4.0315 | 11.9 | (1,1,5) |
| 22.33 | 3.9811 | 20.0 | (0,3,1) |
| 23.30 | 3.8172 | 1.2 | (1,2,4) |
| 23.45 | 3.7937 | 100.0 | (2,0,0) |
| 24.38 | 3.6506 | 10.7 | (0,3,3) |
能量属性
形成能/原子
0.04378
eV/atom
能量/原子
-4.93857
eV/atom
凸包距离
0.9654
eV/atom
未修正能量
-4.7737
eV/atom
体积/原子
11.87
ų
c/a 比
3.4115
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
21.6117
μB
磁有序
FM
磁性位点数
36
磁化强度/体积
0.009100
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 · 0.480
元素家族
Alkali-AlkEarth
溶质分数
0.520
间隙分数
0.240
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1661
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.6948
J/mol·K
Ω 参数
0.5476
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
54.078%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5519
越小混合越稳定
VEC
3.080
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-1.582
kJ/mol 且负值为放热混合
熵归一化
0.8411
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-721035
参考引用
The crystal structure and related material properties of CuH12(NO)6 were obtained from the Materials Project database (MP-ID: mp-721035, 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_CuH12(NO)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58746400
_cell_length_b 12.08699800
_cell_length_c 25.88470400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuH12(NO)6
_chemical_formula_sum 'Cu8 H96 N48 O48'
_cell_volume 2373.87745981
_cell_formula_units_Z 8
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 0.51534000 0.40562600 1.0
Cu Cu1 1 0.50000000 0.48466000 0.59437400 1.0
Cu Cu2 1 0.00000000 0.01534000 0.09437400 1.0
Cu Cu3 1 0.00000000 0.98466000 0.90562600 1.0
Cu Cu4 1 0.50000000 0.58616500 0.11104300 1.0
Cu Cu5 1 0.50000000 0.41383500 0.88895700 1.0
Cu Cu6 1 0.00000000 0.08616500 0.38895700 1.0
Cu Cu7 1 0.00000000 0.91383500 0.61104300 1.0
H H8 1 0.74509600 0.53642100 0.31531400 1.0
H H9 1 0.74509600 0.46357900 0.68468600 1.0
H H10 1 0.75490400 0.03642100 0.18468600 1.0
H H11 1 0.75490400 0.96357900 0.81531400 1.0
H H12 1 0.25490400 0.46357900 0.68468600 1.0
H H13 1 0.25490400 0.53642100 0.31531400 1.0
H H14 1 0.24509600 0.96357900 0.81531400 1.0
H H15 1 0.24509600 0.03642100 0.18468600 1.0
H H16 1 0.89781300 0.28294300 0.38805500 1.0
H H17 1 0.89781300 0.71705700 0.61194500 1.0
H H18 1 0.60218700 0.78294300 0.11194500 1.0
H H19 1 0.60218700 0.21705700 0.88805500 1.0
H H20 1 0.10218700 0.71705700 0.61194500 1.0
H H21 1 0.10218700 0.28294300 0.38805500 1.0
H H22 1 0.39781300 0.21705700 0.88805500 1.0
H H23 1 0.39781300 0.78294300 0.11194500 1.0
H H24 1 0.39375800 0.28446600 0.28752400 1.0
H H25 1 0.39375800 0.71553400 0.71247600 1.0
H H26 1 0.10624200 0.78446600 0.21247600 1.0
H H27 1 0.10624200 0.21553400 0.78752400 1.0
H H28 1 0.60624200 0.71553400 0.71247600 1.0
H H29 1 0.60624200 0.28446600 0.28752400 1.0
H H30 1 0.89375800 0.21553400 0.78752400 1.0
H H31 1 0.89375800 0.78446600 0.21247600 1.0
H H32 1 0.80167300 0.53259500 0.44331000 1.0
H H33 1 0.80167300 0.46740500 0.55669000 1.0
H H34 1 0.69832700 0.03259500 0.05669000 1.0
H H35 1 0.69832700 0.96740500 0.94331000 1.0
H H36 1 0.19832700 0.46740500 0.55669000 1.0
H H37 1 0.19832700 0.53259500 0.44331000 1.0
H H38 1 0.30167300 0.96740500 0.94331000 1.0
H H39 1 0.30167300 0.03259500 0.05669000 1.0
H H40 1 0.89961100 0.76697200 0.36060400 1.0
H H41 1 0.89961100 0.23302800 0.63939600 1.0
H H42 1 0.60038900 0.26697200 0.13939600 1.0
H H43 1 0.60038900 0.73302800 0.86060400 1.0
H H44 1 0.10038900 0.23302800 0.63939600 1.0
H H45 1 0.10038900 0.76697200 0.36060400 1.0
H H46 1 0.39961100 0.73302800 0.86060400 1.0
H H47 1 0.39961100 0.26697200 0.13939600 1.0
H H48 1 0.67433800 0.63090200 0.46647500 1.0
H H49 1 0.67433800 0.36909800 0.53352500 1.0
H H50 1 0.82566200 0.13090200 0.03352500 1.0
H H51 1 0.82566200 0.86909800 0.96647500 1.0
H H52 1 0.32566200 0.36909800 0.53352500 1.0
H H53 1 0.32566200 0.63090200 0.46647500 1.0
H H54 1 0.17433800 0.86909800 0.96647500 1.0
H H55 1 0.17433800 0.13090200 0.03352500 1.0
H H56 1 0.69122100 0.54154900 0.08360700 1.0
H H57 1 0.69122100 0.45845100 0.91639300 1.0
H H58 1 0.80877900 0.04154900 0.41639300 1.0
H H59 1 0.80877900 0.95845100 0.58360700 1.0
H H60 1 0.30877900 0.45845100 0.91639300 1.0
H H61 1 0.30877900 0.54154900 0.08360700 1.0
H H62 1 0.19122100 0.95845100 0.58360700 1.0
H H63 1 0.19122100 0.04154900 0.41639300 1.0
H H64 1 0.89844400 0.43017400 0.12960100 1.0
H H65 1 0.89844400 0.56982600 0.87039900 1.0
H H66 1 0.60155600 0.93017400 0.37039900 1.0
H H67 1 0.60155600 0.06982600 0.62960100 1.0
H H68 1 0.10155600 0.56982600 0.87039900 1.0
H H69 1 0.10155600 0.43017400 0.12960100 1.0
H H70 1 0.39844400 0.06982600 0.62960100 1.0
H H71 1 0.39844400 0.93017400 0.37039900 1.0
H H72 1 0.81277900 0.80609900 0.87481900 1.0
H H73 1 0.81277900 0.19390100 0.12518100 1.0
H H74 1 0.68722100 0.30609900 0.62518100 1.0
H H75 1 0.68722100 0.69390100 0.37481900 1.0
H H76 1 0.18722100 0.19390100 0.12518100 1.0
H H77 1 0.18722100 0.80609900 0.87481900 1.0
H H78 1 0.31277900 0.69390100 0.37481900 1.0
H H79 1 0.31277900 0.30609900 0.62518100 1.0
H H80 1 0.72153300 0.56808900 0.11087500 1.0
H H81 1 0.72153300 0.43191100 0.88912500 1.0
H H82 1 0.77846700 0.06808900 0.38912500 1.0
H H83 1 0.77846700 0.93191100 0.61087500 1.0
H H84 1 0.27846700 0.43191100 0.88912500 1.0
H H85 1 0.27846700 0.56808900 0.11087500 1.0
H H86 1 0.22153300 0.93191100 0.61087500 1.0
H H87 1 0.22153300 0.06808900 0.38912500 1.0
H H88 1 0.69338600 0.74136000 0.39328300 1.0
H H89 1 0.69338600 0.25864000 0.60671700 1.0
H H90 1 0.80661400 0.24136000 0.10671700 1.0
H H91 1 0.80661400 0.75864000 0.89328300 1.0
H H92 1 0.30661400 0.25864000 0.60671700 1.0
H H93 1 0.30661400 0.74136000 0.39328300 1.0
H H94 1 0.19338600 0.75864000 0.89328300 1.0
H H95 1 0.19338600 0.24136000 0.10671700 1.0
H H96 1 0.94879700 0.60570500 0.18357100 1.0
H H97 1 0.94879700 0.39429500 0.81642900 1.0
H H98 1 0.55120300 0.10570500 0.31642900 1.0
H H99 1 0.55120300 0.89429500 0.68357100 1.0
H H100 1 0.05120300 0.39429500 0.81642900 1.0
H H101 1 0.05120300 0.60570500 0.18357100 1.0
H H102 1 0.44879700 0.89429500 0.68357100 1.0
H H103 1 0.44879700 0.10570500 0.31642900 1.0
N N104 1 0.64289900 0.51085000 0.33966400 1.0
N N105 1 0.64289900 0.48915000 0.66033600 1.0
N N106 1 0.85710100 0.01085000 0.16033600 1.0
N N107 1 0.85710100 0.98915000 0.83966400 1.0
N N108 1 0.35710100 0.48915000 0.66033600 1.0
N N109 1 0.35710100 0.51085000 0.33966400 1.0
N N110 1 0.14289900 0.98915000 0.83966400 1.0
N N111 1 0.14289900 0.01085000 0.16033600 1.0
N N112 1 0.67629800 0.54835700 0.45633600 1.0
N N113 1 0.67629800 0.45164300 0.54366400 1.0
N N114 1 0.82370200 0.04835700 0.04366400 1.0
N N115 1 0.82370200 0.95164300 0.95633600 1.0
N N116 1 0.32370200 0.45164300 0.54366400 1.0
N N117 1 0.32370200 0.54835700 0.45633600 1.0
N N118 1 0.17629800 0.95164300 0.95633600 1.0
N N119 1 0.17629800 0.04835700 0.04366400 1.0
N N120 1 0.65774700 0.05988100 0.25035600 1.0
N N121 1 0.65774700 0.94011900 0.74964400 1.0
N N122 1 0.84225300 0.55988100 0.24964400 1.0
N N123 1 0.84225300 0.44011900 0.75035600 1.0
N N124 1 0.34225300 0.94011900 0.74964400 1.0
N N125 1 0.34225300 0.05988100 0.25035600 1.0
N N126 1 0.15774700 0.44011900 0.75035600 1.0
N N127 1 0.15774700 0.55988100 0.24964400 1.0
N N128 1 0.66523900 0.44978500 0.00523700 1.0
N N129 1 0.66523900 0.55021500 0.99476300 1.0
N N130 1 0.83476100 0.94978500 0.49476300 1.0
N N131 1 0.83476100 0.05021500 0.50523700 1.0
N N132 1 0.33476100 0.55021500 0.99476300 1.0
N N133 1 0.33476100 0.44978500 0.00523700 1.0
N N134 1 0.16523900 0.05021500 0.50523700 1.0
N N135 1 0.16523900 0.94978500 0.49476300 1.0
N N136 1 0.50000000 0.77053300 0.28715800 1.0
N N137 1 0.50000000 0.22946700 0.71284200 1.0
N N138 1 0.00000000 0.27053300 0.21284200 1.0
N N139 1 0.00000000 0.72946700 0.78715800 1.0
N N140 1 0.50000000 0.23339800 0.43817700 1.0
N N141 1 0.50000000 0.76660200 0.56182300 1.0
N N142 1 0.00000000 0.73339800 0.06182300 1.0
N N143 1 0.00000000 0.26660200 0.93817700 1.0
N N144 1 0.50000000 0.30367900 0.21334800 1.0
N N145 1 0.50000000 0.69632100 0.78665200 1.0
N N146 1 0.00000000 0.80367900 0.28665200 1.0
N N147 1 0.00000000 0.19632100 0.71334800 1.0
N N148 1 0.50000000 0.82709500 0.02523800 1.0
N N149 1 0.50000000 0.17290500 0.97476200 1.0
N N150 1 0.00000000 0.32709500 0.47476200 1.0
N N151 1 0.00000000 0.67290500 0.52523800 1.0
O O152 1 0.50000000 0.53182400 0.30919300 1.0
O O153 1 0.50000000 0.46817600 0.69080700 1.0
O O154 1 0.00000000 0.03182400 0.19080700 1.0
O O155 1 0.00000000 0.96817600 0.80919300 1.0
O O156 1 0.50000000 0.88138800 0.37127200 1.0
O O157 1 0.50000000 0.11861200 0.62872800 1.0
O O158 1 0.00000000 0.38138800 0.12872800 1.0
O O159 1 0.00000000 0.61861200 0.87127200 1.0
O O160 1 0.50000000 0.82974500 0.25157000 1.0
O O161 1 0.50000000 0.17025500 0.74843000 1.0
O O162 1 0.00000000 0.32974500 0.24843000 1.0
O O163 1 0.00000000 0.67025500 0.75157000 1.0
O O164 1 0.50000000 0.33766400 0.44324500 1.0
O O165 1 0.50000000 0.66233600 0.55675500 1.0
O O166 1 0.00000000 0.83766400 0.05675500 1.0
O O167 1 0.00000000 0.16233600 0.94324500 1.0
O O168 1 0.50000000 0.19116900 0.39196200 1.0
O O169 1 0.50000000 0.80883100 0.60803800 1.0
O O170 1 0.00000000 0.69116900 0.10803800 1.0
O O171 1 0.00000000 0.30883100 0.89196200 1.0
O O172 1 0.50000000 0.17157400 0.47683300 1.0
O O173 1 0.50000000 0.82842600 0.52316700 1.0
O O174 1 0.00000000 0.67157400 0.02316700 1.0
O O175 1 0.00000000 0.32842600 0.97683300 1.0
O O176 1 0.50000000 0.27853700 0.11634800 1.0
O O177 1 0.50000000 0.72146300 0.88365200 1.0
O O178 1 0.00000000 0.77853700 0.38365200 1.0
O O179 1 0.00000000 0.22146300 0.61634800 1.0
O O180 1 0.50000000 0.05321800 0.23803400 1.0
O O181 1 0.50000000 0.94678200 0.76196600 1.0
O O182 1 0.00000000 0.55321800 0.26196600 1.0
O O183 1 0.00000000 0.44678200 0.73803400 1.0
O O184 1 0.50000000 0.31549800 0.27106300 1.0
O O185 1 0.50000000 0.68450200 0.72893700 1.0
O O186 1 0.00000000 0.81549800 0.22893700 1.0
O O187 1 0.00000000 0.18450200 0.77106300 1.0
O O188 1 0.50000000 0.75006100 0.12932600 1.0
O O189 1 0.50000000 0.24993900 0.87067400 1.0
O O190 1 0.00000000 0.25006100 0.37067400 1.0
O O191 1 0.00000000 0.74993900 0.62932600 1.0
O O192 1 0.50000000 0.60998400 0.98931900 1.0
O O193 1 0.50000000 0.39001600 0.01068100 1.0
O O194 1 0.00000000 0.10998400 0.51068100 1.0
O O195 1 0.00000000 0.89001600 0.48931900 1.0
O O196 1 0.50000000 0.92279000 0.03555400 1.0
O O197 1 0.50000000 0.07721000 0.96444600 1.0
O O198 1 0.00000000 0.42279000 0.46444600 1.0
O O199 1 0.00000000 0.57721000 0.53555400 1.0
