Sb3H36(C3I2)4
高熵材料 HEAMP-ID: mp-733600 · 空间群: I-43d (#220)
基础信息
化学式
Sb3H36(C3I2)4
MP-ID
mp-733600
元素数
4
位点数
118
密度
2.7512
g/cm³
体积
1,884.25
ų
晶胞参数 a
13.4768
Å
晶胞参数 b
13.4768
Å
晶胞参数 c
13.4768
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43d
点群
-43m
晶体系统
Cubic
Bravais 格子
cI
稳定性
No
堆积分数
0.6802
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 |
|---|---|---|---|
| 13.94 | 6.3530 | 37.2 | (1,1,0) |
| 16.11 | 5.5019 | 35.3 | (2,0,0) |
| 18.03 | 4.9210 | 15.9 | (2,1,-1) |
| 21.36 | 4.1590 | 95.0 | (2,1,0) |
| 25.60 | 3.4797 | 5.9 | (3,1,-1) |
| 26.87 | 3.3178 | 26.6 | (2,1,1) |
| 28.09 | 3.1765 | 4.7 | (2,2,0) |
| 29.26 | 3.0519 | 100.0 | (3,1,0) |
| 31.49 | 2.8412 | 6.2 | (3,2,-1) |
| 32.55 | 2.7509 | 1.3 | (4,0,0) |
| 33.58 | 2.6688 | 1.0 | (2,2,1) |
| 35.56 | 2.5244 | 18.3 | (3,2,0) |
| 36.52 | 2.4605 | 31.5 | (4,2,-2) |
| 37.45 | 2.4012 | 40.7 | (4,1,0) |
| 39.27 | 2.2944 | 2.3 | (4,2,-1) |
| 40.15 | 2.2461 | 3.2 | (2,2,2) |
| 41.86 | 2.1580 | 3.4 | (5,1,-1) |
| 42.70 | 2.1177 | 26.7 | (3,3,0) |
| 43.52 | 2.0795 | 2.0 | (4,2,0) |
| 44.33 | 2.0434 | 1.0 | (5,2,-2) |
| 45.92 | 1.9763 | 14.6 | (5,1,0) |
| 46.70 | 1.9452 | 4.0 | (4,4,-4) |
| 48.97 | 1.8600 | 12.8 | (4,2,1) |
| 49.71 | 1.8340 | 16.2 | (6,0,0) |
能量属性
形成能/原子
-0.15807
eV/atom
能量/原子
-4.52378
eV/atom
凸包距离
0.1504
eV/atom
未修正能量
-4.4724
eV/atom
体积/原子
15.97
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
No
总磁矩
2.2247
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001180
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 · 0.610
元素家族
Alkali-AlkEarth
溶质分数
0.390
间隙分数
0.203
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.0478
高熵判据（>1.0 视为高熵）
混合熵 ΔS
8.7111
J/mol·K
Ω 参数
22.3336
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
78.747%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.1972
越小混合越稳定
VEC
2.356
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-0.345
kJ/mol 且负值为放热混合
熵归一化
0.7558
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-733600
参考引用
The crystal structure and related material properties of Sb3H36(C3I2)4 were obtained from the Materials Project database (MP-ID: mp-733600, 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_Sb3H36(C3I2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.47680674
_cell_length_b 13.47680674
_cell_length_c 13.47680674
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3H36(C3I2)4
_chemical_formula_sum 'Sb6 H72 C24 I16'
_cell_volume 1884.25254715
_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
Sb Sb0 1 0.62500000 0.37500000 0.25000000 1.0
Sb Sb1 1 0.87500000 0.12500000 0.75000000 1.0
Sb Sb2 1 0.75000000 0.87500000 0.12500000 1.0
Sb Sb3 1 0.25000000 0.62500000 0.37500000 1.0
Sb Sb4 1 0.12500000 0.75000000 0.87500000 1.0
Sb Sb5 1 0.37500000 0.25000000 0.62500000 1.0
H H6 1 0.76097300 0.61991000 0.38397000 1.0
H H7 1 0.76406000 0.88009000 0.64106200 1.0
H H8 1 0.73902700 0.12299700 0.85893800 1.0
H H9 1 0.73594000 0.37700300 0.11603000 1.0
H H10 1 0.88397000 0.11991000 0.26097300 1.0
H H11 1 0.14106200 0.38009000 0.26406000 1.0
H H12 1 0.35893800 0.62299700 0.23902700 1.0
H H13 1 0.61603000 0.87700300 0.23594000 1.0
H H14 1 0.38397000 0.76097300 0.61991000 1.0
H H15 1 0.64106200 0.76406000 0.88009000 1.0
H H16 1 0.85893800 0.73902700 0.12299700 1.0
H H17 1 0.11603000 0.73594000 0.37700300 1.0
H H18 1 0.26097300 0.88397000 0.11991000 1.0
H H19 1 0.26406000 0.14106200 0.38009000 1.0
H H20 1 0.23902700 0.35893800 0.62299700 1.0
H H21 1 0.23594000 0.61603000 0.87700300 1.0
H H22 1 0.61991000 0.38397000 0.76097300 1.0
H H23 1 0.88009000 0.64106200 0.76406000 1.0
H H24 1 0.12299700 0.85893800 0.73902700 1.0
H H25 1 0.37700300 0.11603000 0.73594000 1.0
H H26 1 0.11991000 0.26097300 0.88397000 1.0
H H27 1 0.38009000 0.26406000 0.14106200 1.0
H H28 1 0.62299700 0.23902700 0.35893800 1.0
H H29 1 0.87700300 0.23594000 0.61603000 1.0
H H30 1 0.63527100 0.57630700 0.24422900 1.0
H H31 1 0.66792100 0.92369300 0.55896400 1.0
H H32 1 0.86472900 0.10895800 0.94103600 1.0
H H33 1 0.83207900 0.39104200 0.25577100 1.0
H H34 1 0.74422900 0.07630700 0.13527100 1.0
H H35 1 0.05896400 0.42369300 0.16792100 1.0
H H36 1 0.44103600 0.60895800 0.36472900 1.0
H H37 1 0.75577100 0.89104200 0.33207900 1.0
H H38 1 0.24422900 0.63527100 0.57630700 1.0
H H39 1 0.55896400 0.66792100 0.92369300 1.0
H H40 1 0.94103600 0.86472900 0.10895800 1.0
H H41 1 0.25577100 0.83207900 0.39104200 1.0
H H42 1 0.13527100 0.74422900 0.07630700 1.0
H H43 1 0.16792100 0.05896400 0.42369300 1.0
H H44 1 0.36472900 0.44103600 0.60895800 1.0
H H45 1 0.33207900 0.75577100 0.89104200 1.0
H H46 1 0.57630700 0.24422900 0.63527100 1.0
H H47 1 0.92369300 0.55896400 0.66792100 1.0
H H48 1 0.10895800 0.94103600 0.86472900 1.0
H H49 1 0.39104200 0.25577100 0.83207900 1.0
H H50 1 0.07630700 0.13527100 0.74422900 1.0
H H51 1 0.42369300 0.16792100 0.05896400 1.0
H H52 1 0.60895800 0.36472900 0.44103600 1.0
H H53 1 0.89104200 0.33207900 0.75577100 1.0
H H54 1 0.61239000 0.57200500 0.36758100 1.0
H H55 1 0.79557600 0.92799500 0.54038500 1.0
H H56 1 0.88761000 0.25519100 0.95961500 1.0
H H57 1 0.70442400 0.24480900 0.13241900 1.0
H H58 1 0.86758100 0.07200500 0.11239000 1.0
H H59 1 0.04038500 0.42799500 0.29557600 1.0
H H60 1 0.45961500 0.75519100 0.38761000 1.0
H H61 1 0.63241900 0.74480900 0.20442400 1.0
H H62 1 0.36758100 0.61239000 0.57200500 1.0
H H63 1 0.54038500 0.79557600 0.92799500 1.0
H H64 1 0.95961500 0.88761000 0.25519100 1.0
H H65 1 0.13241900 0.70442400 0.24480900 1.0
H H66 1 0.11239000 0.86758100 0.07200500 1.0
H H67 1 0.29557600 0.04038500 0.42799500 1.0
H H68 1 0.38761000 0.45961500 0.75519100 1.0
H H69 1 0.20442400 0.63241900 0.74480900 1.0
H H70 1 0.57200500 0.36758100 0.61239000 1.0
H H71 1 0.92799500 0.54038500 0.79557600 1.0
H H72 1 0.25519100 0.95961500 0.88761000 1.0
H H73 1 0.24480900 0.13241900 0.70442400 1.0
H H74 1 0.07200500 0.11239000 0.86758100 1.0
H H75 1 0.42799500 0.29557600 0.04038500 1.0
H H76 1 0.75519100 0.38761000 0.45961500 1.0
H H77 1 0.74480900 0.20442400 0.63241900 1.0
C C78 1 0.66349100 0.55932100 0.32055000 1.0
C C79 1 0.76122900 0.94067900 0.60416900 1.0
C C80 1 0.83650900 0.15705900 0.89583100 1.0
C C81 1 0.73877100 0.34294100 0.17945000 1.0
C C82 1 0.82055000 0.05932100 0.16349100 1.0
C C83 1 0.10416900 0.44067900 0.26122900 1.0
C C84 1 0.39583100 0.65705900 0.33650900 1.0
C C85 1 0.67945000 0.84294100 0.23877100 1.0
C C86 1 0.32055000 0.66349100 0.55932100 1.0
C C87 1 0.60416900 0.76122900 0.94067900 1.0
C C88 1 0.89583100 0.83650900 0.15705900 1.0
C C89 1 0.17945000 0.73877100 0.34294100 1.0
C C90 1 0.16349100 0.82055000 0.05932100 1.0
C C91 1 0.26122900 0.10416900 0.44067900 1.0
C C92 1 0.33650900 0.39583100 0.65705900 1.0
C C93 1 0.23877100 0.67945000 0.84294100 1.0
C C94 1 0.55932100 0.32055000 0.66349100 1.0
C C95 1 0.94067900 0.60416900 0.76122900 1.0
C C96 1 0.15705900 0.89583100 0.83650900 1.0
C C97 1 0.34294100 0.17945000 0.73877100 1.0
C C98 1 0.05932100 0.16349100 0.82055000 1.0
C C99 1 0.44067900 0.26122900 0.10416900 1.0
C C100 1 0.65705900 0.33650900 0.39583100 1.0
C C101 1 0.84294100 0.23877100 0.67945000 1.0
I I102 1 0.50000000 0.00000000 0.11801900 1.0
I I103 1 0.11801900 0.50000000 0.00000000 1.0
I I104 1 0.00000000 0.11801900 0.50000000 1.0
I I105 1 0.38198100 0.38198100 0.38198100 1.0
I I106 1 0.61801900 0.50000000 0.00000000 1.0
I I107 1 0.50000000 0.00000000 0.61801900 1.0
I I108 1 0.00000000 0.61801900 0.50000000 1.0
I I109 1 0.88198100 0.88198100 0.88198100 1.0
I I110 1 0.50000000 0.00000000 0.36754300 1.0
I I111 1 0.36754300 0.50000000 0.00000000 1.0
I I112 1 0.00000000 0.36754300 0.50000000 1.0
I I113 1 0.13245700 0.13245700 0.13245700 1.0
I I114 1 0.86754300 0.50000000 0.00000000 1.0
I I115 1 0.50000000 0.00000000 0.86754300 1.0
I I116 1 0.00000000 0.86754300 0.50000000 1.0
I I117 1 0.63245700 0.63245700 0.63245700 1.0
