基础信息
化学式
Cd9(InSe2)20
MP-ID
mp-703302
元素数
3
位点数
69
密度
5.6139
g/cm³
体积
1,912.71
ų
晶胞参数 a
12.6282
Å
晶胞参数 b
13.5729
Å
晶胞参数 c
14.0860
Å
α 角
62.17
°
β 角
64.89
°
γ 角
71.66
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 13.97 | 6.3385 | 4.5 | (1,-1,1) |
| 13.98 | 6.3347 | 4.5 | (0,1,2) |
| 14.97 | 5.9187 | 7.3 | (2,0,1) |
| 14.99 | 5.9110 | 7.3 | (1,2,2) |
| 18.09 | 4.9028 | 14.2 | (1,-2,-1) |
| 19.18 | 4.6276 | 3.9 | (1,0,-2) |
| 19.18 | 4.6268 | 3.9 | (0,2,-1) |
| 20.04 | 4.4299 | 3.8 | (2,2,0) |
| 20.38 | 4.3587 | 7.6 | (2,1,3) |
| 26.57 | 3.3542 | 75.3 | (0,1,-3) |
| 27.12 | 3.2885 | 23.1 | (3,0,-1) |
| 27.14 | 3.2853 | 22.9 | (1,4,1) |
| 27.34 | 3.2624 | 1.0 | (2,1,-2) |
| 27.36 | 3.2593 | 15.7 | (3,-1,2) |
| 27.39 | 3.2557 | 15.7 | (1,3,4) |
| 29.36 | 3.0420 | 2.2 | (2,-3,0) |
| 29.37 | 3.0408 | 2.3 | (1,-3,-3) |
| 29.86 | 2.9924 | 5.7 | (3,-2,0) |
| 29.89 | 2.9894 | 5.6 | (0,4,3) |
| 29.94 | 2.9841 | 1.3 | (4,2,1) |
| 29.97 | 2.9819 | 1.2 | (3,4,2) |
| 30.75 | 2.9073 | 100.0 | (4,3,3) |
| 31.82 | 2.8124 | 1.6 | (3,0,4) |
| 31.84 | 2.8109 | 1.6 | (2,2,5) |
能量属性
形成能/原子
-0.63309
eV/atom
能量/原子
-3.58469
eV/atom
凸包距离
0.1874
eV/atom
未修正能量
-3.3111
eV/atom
体积/原子
27.72
ų
c/a 比
1.1154
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
0.0089
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
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
Se · 0.580
元素家族
N/A
溶质分数
0.420
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.420
家族
Se-rich Multi-Component
基质元素
Se · 0.580
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-703302
参考引用
The crystal structure and related material properties of Cd9(InSe2)20 were obtained from the Materials Project database (MP-ID: mp-703302, 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_Cd9(InSe2)20
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.62817700
_cell_length_b 13.57287137
_cell_length_c 14.08600410
_cell_angle_alpha 62.16757503
_cell_angle_beta 64.88915113
_cell_angle_gamma 71.66470334
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd9(InSe2)20
_chemical_formula_sum 'Cd9 In20 Se40'
_cell_volume 1912.71272508
_cell_formula_units_Z 1
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
Cd Cd0 1 0.29250700 0.90806900 0.48454800 1.0
Cd Cd1 1 0.49135900 0.70513700 0.08100100 1.0
Cd Cd2 1 0.69659200 0.50442200 0.68331700 1.0
Cd Cd3 1 0.84178900 0.84517900 0.14932600 1.0
Cd Cd4 1 0.88950700 0.30433300 0.27890300 1.0
Cd Cd5 1 0.04199500 0.64845500 0.74771400 1.0
Cd Cd6 1 0.24224800 0.44615300 0.34892400 1.0
Cd Cd7 1 0.44260200 0.24475100 0.94964400 1.0
Cd Cd8 1 0.64048600 0.04742500 0.54828300 1.0
In In9 1 0.09613700 0.89676900 0.79518700 1.0
In In10 1 0.28150200 0.68674800 0.38745300 1.0
In In11 1 0.53758400 0.94638100 0.13911300 1.0
In In12 1 0.48133800 0.48695000 0.98946300 1.0
In In13 1 0.73545700 0.74654300 0.74209500 1.0
In In14 1 0.96811300 0.99890300 0.49314400 1.0
In In15 1 0.62826900 0.84895700 0.44148800 1.0
In In16 1 0.68247200 0.28736000 0.58818100 1.0
In In17 1 0.93411200 0.54179600 0.34029600 1.0
In In18 1 0.17230700 0.80432400 0.08941300 1.0
In In19 1 0.83256900 0.64711400 0.04227100 1.0
In In20 1 0.88776800 0.08569400 0.18442300 1.0
In In21 1 0.13794000 0.33671600 0.93230900 1.0
In In22 1 0.37160600 0.60006700 0.69315700 1.0
In In23 1 0.03559800 0.43939300 0.63791100 1.0
In In24 1 0.32414000 0.15037400 0.54176200 1.0
In In25 1 0.56834000 0.39769400 0.29168800 1.0
In In26 1 0.23122700 0.24856400 0.24020900 1.0
In In27 1 0.78981200 0.20164300 0.89711100 1.0
In In28 1 0.42419600 0.05309500 0.83967700 1.0
Se Se29 1 0.67044200 0.00004600 0.22816100 1.0
Se Se30 1 0.32969400 0.83909100 0.17678100 1.0
Se Se31 1 0.89297300 0.98498700 0.92387200 1.0
Se Se32 1 0.24846400 0.92329700 0.87059500 1.0
Se Se33 1 0.52566100 0.84039700 0.85784200 1.0
Se Se34 1 0.87020600 0.79687600 0.82888800 1.0
Se Se35 1 0.53178600 0.63886500 0.77819800 1.0
Se Se36 1 0.45463400 0.94039000 0.58589100 1.0
Se Se37 1 0.80144200 0.86702900 0.51802600 1.0
Se Se38 1 0.11385400 0.79621100 0.52289500 1.0
Se Se39 1 0.44516800 0.72569100 0.47283700 1.0
Se Se40 1 0.73279200 0.63654100 0.46012100 1.0
Se Se41 1 0.07136900 0.59765700 0.42837300 1.0
Se Se42 1 0.98417400 0.86927400 0.24048600 1.0
Se Se43 1 0.73338000 0.43910900 0.37631500 1.0
Se Se44 1 0.65769000 0.73579600 0.18866500 1.0
Se Se45 1 0.00261100 0.66157000 0.11711700 1.0
Se Se46 1 0.30976500 0.59352000 0.12414400 1.0
Se Se47 1 0.64660300 0.52458900 0.07236600 1.0
Se Se48 1 0.93712700 0.43272700 0.05344400 1.0
Se Se49 1 0.27103900 0.39590700 0.02579300 1.0
Se Se50 1 0.18327800 0.67578900 0.83794100 1.0
Se Se51 1 0.92805200 0.24385500 0.97855200 1.0
Se Se52 1 0.86243700 0.53653700 0.78098400 1.0
Se Se53 1 0.20378000 0.46967400 0.71398500 1.0
Se Se54 1 0.51384000 0.39510900 0.72394900 1.0
Se Se55 1 0.84856400 0.32109100 0.67434300 1.0
Se Se56 1 0.13836600 0.22457100 0.68847500 1.0
Se Se57 1 0.47206200 0.20054200 0.62565700 1.0
Se Se58 1 0.38670000 0.47272800 0.44020600 1.0
Se Se59 1 0.12694600 0.04129100 0.58088000 1.0
Se Se60 1 0.06030300 0.33338700 0.38973300 1.0
Se Se61 1 0.40293000 0.26498100 0.31769800 1.0
Se Se62 1 0.71050400 0.19336100 0.32249800 1.0
Se Se63 1 0.04424600 0.12299500 0.27280200 1.0
Se Se64 1 0.33184300 0.03600600 0.26038800 1.0
Se Se65 1 0.58662600 0.27318400 0.03761000 1.0
Se Se66 1 0.25811800 0.13111400 0.99243800 1.0
Se Se67 1 0.60140900 0.06723000 0.91710600 1.0
Se Se68 1 0.78444900 0.07287400 0.64103100 1.0
