Co2H34N12Cl3O10
高熵材料 HEAMP-ID: mp-562406 · 空间群: Pnnm (#58)
基础信息
化学式
Co2H34N12Cl3O10
MP-ID
mp-562406
元素数
5
位点数
122
密度
1.7715
g/cm³
体积
1,099.63
ų
晶胞参数 a
6.9902
Å
晶胞参数 b
8.9092
Å
晶胞参数 c
17.6571
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 |
|---|---|---|---|
| 10.02 | 8.8285 | 8.4 | (0,0,2) |
| 11.12 | 7.9541 | 50.6 | (0,1,1) |
| 13.62 | 6.4994 | 36.3 | (1,0,1) |
| 14.12 | 6.2710 | 47.5 | (0,1,2) |
| 16.12 | 5.4995 | 63.0 | (1,1,0) |
| 16.89 | 5.2507 | 47.4 | (1,1,1) |
| 18.06 | 4.9108 | 1.9 | (0,1,3) |
| 19.01 | 4.6679 | 1.0 | (1,1,2) |
| 19.93 | 4.4546 | 12.1 | (0,2,0) |
| 20.12 | 4.4143 | 27.7 | (0,0,4) |
| 20.56 | 4.3193 | 26.0 | (0,2,1) |
| 22.12 | 4.0183 | 100.0 | (1,1,3) |
| 22.35 | 3.9770 | 12.7 | (0,2,2) |
| 22.48 | 3.9554 | 1.1 | (0,1,4) |
| 25.07 | 3.5520 | 75.4 | (0,2,3) |
| 25.49 | 3.4951 | 43.9 | (2,0,0) |
| 25.77 | 3.4567 | 22.0 | (1,2,2) |
| 25.88 | 3.4425 | 16.0 | (1,1,4) |
| 27.45 | 3.2497 | 1.3 | (2,0,2) |
| 27.88 | 3.1998 | 1.9 | (2,1,1) |
| 28.18 | 3.1666 | 16.2 | (1,2,3) |
| 28.31 | 3.1520 | 35.9 | (1,0,5) |
| 28.47 | 3.1355 | 2.1 | (0,2,4) |
| 29.25 | 3.0530 | 10.2 | (2,1,2) |
能量属性
形成能/原子
-0.63204
eV/atom
能量/原子
-5.30068
eV/atom
凸包距离
0.2266
eV/atom
未修正能量
-5.1344
eV/atom
体积/原子
9.01
ų
c/a 比
2.5260
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
2.0001
μB
磁有序
FM
磁性位点数
4
磁化强度/体积
0.001820
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 · 0.557
元素家族
Alkali-AlkEarth
溶质分数
0.443
间隙分数
0.197
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.2023
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.9959
J/mol·K
Ω 参数
1.4120
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
59.085%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.5247
越小混合越稳定
VEC
2.738
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.677
kJ/mol 且负值为放热混合
熵归一化
0.7470
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-562406
参考引用
The crystal structure and related material properties of Co2H34N12Cl3O10 were obtained from the Materials Project database (MP-ID: mp-562406, 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_Co2H34N12Cl3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99019600
_cell_length_b 8.90920900
_cell_length_c 17.65706400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2H34N12Cl3O10
_chemical_formula_sum 'Co4 H68 N24 Cl6 O20'
_cell_volume 1099.63104263
_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
Co Co0 1 0.50000000 0.65011900 0.39340700 1.0
Co Co1 1 0.50000000 0.34988100 0.60659300 1.0
Co Co2 1 0.00000000 0.84988100 0.89340700 1.0
Co Co3 1 0.00000000 0.15011900 0.10659300 1.0
H H4 1 0.22366100 0.47193500 0.37674900 1.0
H H5 1 0.27633900 0.02806500 0.87674900 1.0
H H6 1 0.30089500 0.11202400 0.18444900 1.0
H H7 1 0.11458300 0.63770500 0.11975400 1.0
H H8 1 0.79180800 0.68602000 0.47489100 1.0
H H9 1 0.00000000 0.58879300 0.84079600 1.0
H H10 1 0.28598900 0.32372300 0.08743500 1.0
H H11 1 0.27633900 0.97193500 0.12325100 1.0
H H12 1 0.72366100 0.97193500 0.12325100 1.0
H H13 1 0.34848000 0.46949100 0.29694000 1.0
H H14 1 0.69910500 0.11202400 0.18444900 1.0
H H15 1 0.20819200 0.31398000 0.52510900 1.0
H H16 1 0.61721700 0.79844300 0.27989000 1.0
H H17 1 0.85117700 0.66774800 0.98901600 1.0
H H18 1 0.29180800 0.18602000 0.02510900 1.0
H H19 1 0.64882300 0.83225200 0.48901600 1.0
H H20 1 0.35117700 0.16774800 0.51098400 1.0
H H21 1 0.61458300 0.86229500 0.61975400 1.0
H H22 1 0.77633900 0.52806500 0.62325100 1.0
H H23 1 0.69910500 0.88797600 0.81555100 1.0
H H24 1 0.11721700 0.29844300 0.22011000 1.0
H H25 1 0.14882300 0.33225200 0.01098400 1.0
H H26 1 0.84848000 0.03050900 0.79694000 1.0
H H27 1 0.50000000 0.08879300 0.65920400 1.0
H H28 1 0.34848000 0.53050900 0.70306000 1.0
H H29 1 0.61458300 0.13770500 0.38024600 1.0
H H30 1 0.22366100 0.52806500 0.62325100 1.0
H H31 1 0.84848000 0.96949100 0.20306000 1.0
H H32 1 0.88541700 0.36229500 0.88024600 1.0
H H33 1 0.29180800 0.81398000 0.97489100 1.0
H H34 1 0.79180800 0.31398000 0.52510900 1.0
H H35 1 0.19910500 0.61202400 0.31555100 1.0
H H36 1 0.28598900 0.67627700 0.91256500 1.0
H H37 1 0.80089500 0.61202400 0.31555100 1.0
H H38 1 0.35117700 0.83225200 0.48901600 1.0
H H39 1 0.21401100 0.17627700 0.58743500 1.0
H H40 1 0.61721700 0.20155700 0.72011000 1.0
H H41 1 0.71401100 0.32372300 0.08743500 1.0
H H42 1 0.11721700 0.70155700 0.77989000 1.0
H H43 1 0.38541700 0.86229500 0.61975400 1.0
H H44 1 0.70819200 0.81398000 0.97489100 1.0
H H45 1 0.78598900 0.82372300 0.41256500 1.0
H H46 1 0.38278300 0.79844300 0.27989000 1.0
H H47 1 0.50000000 0.91120700 0.34079600 1.0
H H48 1 0.72366100 0.02806500 0.87674900 1.0
H H49 1 0.65152000 0.53050900 0.70306000 1.0
H H50 1 0.77633900 0.47193500 0.37674900 1.0
H H51 1 0.88278300 0.70155700 0.77989000 1.0
H H52 1 0.71401100 0.67627700 0.91256500 1.0
H H53 1 0.85117700 0.33225200 0.01098400 1.0
H H54 1 0.88278300 0.29844300 0.22011000 1.0
H H55 1 0.88541700 0.63770500 0.11975400 1.0
H H56 1 0.64882300 0.16774800 0.51098400 1.0
H H57 1 0.14882300 0.66774800 0.98901600 1.0
H H58 1 0.15152000 0.96949100 0.20306000 1.0
H H59 1 0.70819200 0.18602000 0.02510900 1.0
H H60 1 0.11458300 0.36229500 0.88024600 1.0
H H61 1 0.78598900 0.17627700 0.58743500 1.0
H H62 1 0.21401100 0.82372300 0.41256500 1.0
H H63 1 0.15152000 0.03050900 0.79694000 1.0
H H64 1 0.19910500 0.38797600 0.68444900 1.0
H H65 1 0.38541700 0.13770500 0.38024600 1.0
H H66 1 0.00000000 0.41120700 0.15920400 1.0
H H67 1 0.20819200 0.68602000 0.47489100 1.0
H H68 1 0.30089500 0.88797600 0.81555100 1.0
H H69 1 0.80089500 0.38797600 0.68444900 1.0
H H70 1 0.65152000 0.46949100 0.29694000 1.0
H H71 1 0.38278300 0.20155700 0.72011000 1.0
N N72 1 0.79875000 0.73889700 0.94823900 1.0
N N73 1 0.20125000 0.26110300 0.05176100 1.0
N N74 1 0.79875000 0.26110300 0.05176100 1.0
N N75 1 0.50000000 0.33566700 0.87217400 1.0
N N76 1 0.79691900 0.03864500 0.16079000 1.0
N N77 1 0.00000000 0.16433300 0.37217400 1.0
N N78 1 0.00000000 0.83566700 0.62782600 1.0
N N79 1 0.70308100 0.53864500 0.33921000 1.0
N N80 1 0.70308100 0.46135500 0.66079000 1.0
N N81 1 0.29875000 0.76110300 0.44823900 1.0
N N82 1 0.00000000 0.30675800 0.18521000 1.0
N N83 1 0.29875000 0.23889700 0.55176100 1.0
N N84 1 0.20308100 0.03864500 0.16079000 1.0
N N85 1 0.00000000 0.69324200 0.81479000 1.0
N N86 1 0.70125000 0.23889700 0.55176100 1.0
N N87 1 0.29691900 0.46135500 0.66079000 1.0
N N88 1 0.70125000 0.76110300 0.44823900 1.0
N N89 1 0.29691900 0.53864500 0.33921000 1.0
N N90 1 0.50000000 0.19324200 0.68521000 1.0
N N91 1 0.50000000 0.66433300 0.12782600 1.0
N N92 1 0.20125000 0.73889700 0.94823900 1.0
N N93 1 0.79691900 0.96135500 0.83921000 1.0
N N94 1 0.50000000 0.80675800 0.31479000 1.0
N N95 1 0.20308100 0.96135500 0.83921000 1.0
Cl Cl96 1 0.00000000 0.18850500 0.70872500 1.0
Cl Cl97 1 0.50000000 0.31149500 0.20872500 1.0
Cl Cl98 1 0.50000000 0.68850500 0.79127500 1.0
Cl Cl99 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl100 1 0.00000000 0.81149500 0.29127500 1.0
Cl Cl101 1 0.00000000 0.50000000 0.50000000 1.0
O O102 1 0.50000000 0.41330000 0.93109000 1.0
O O103 1 0.34275900 0.29445500 0.84113300 1.0
O O104 1 0.65724100 0.70554500 0.15886700 1.0
O O105 1 0.00000000 0.98409700 0.03693000 1.0
O O106 1 0.00000000 0.01590300 0.96307000 1.0
O O107 1 0.50000000 0.08971700 0.40306800 1.0
O O108 1 0.84275900 0.79445500 0.65886700 1.0
O O109 1 0.84275900 0.20554500 0.34113300 1.0
O O110 1 0.50000000 0.58670000 0.06891000 1.0
O O111 1 0.65724100 0.29445500 0.84113300 1.0
O O112 1 0.50000000 0.91028300 0.59693200 1.0
O O113 1 0.00000000 0.41028300 0.90306800 1.0
O O114 1 0.00000000 0.91330000 0.56891000 1.0
O O115 1 0.00000000 0.58971700 0.09693200 1.0
O O116 1 0.00000000 0.08670000 0.43109000 1.0
O O117 1 0.15724100 0.79445500 0.65886700 1.0
O O118 1 0.34275900 0.70554500 0.15886700 1.0
O O119 1 0.50000000 0.48409700 0.46307000 1.0
O O120 1 0.50000000 0.51590300 0.53693000 1.0
O O121 1 0.15724100 0.20554500 0.34113300 1.0
