基础信息
化学式
Sr21In8Pb7
MP-ID
mp-642281
元素数
3
位点数
36
密度
5.0424
g/cm³
体积
1,386.07
ų
晶胞参数 a
12.5151
Å
晶胞参数 b
12.5151
Å
晶胞参数 c
12.5151
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
空间群
Fm-3m
点群
m-3m
晶体系统
Cubic
Bravais 格子
cF
稳定性
No
堆积分数
0.7405
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 |
|---|---|---|---|
| 10.00 | 8.8495 | 1.0 | (1,1,0) |
| 14.15 | 6.2575 | 6.7 | (2,1,1) |
| 17.36 | 5.1093 | 47.6 | (2,2,2) |
| 20.07 | 4.4248 | 8.4 | (2,2,0) |
| 21.89 | 4.0604 | 25.6 | (3,2,2) |
| 22.47 | 3.9576 | 7.0 | (3,2,1) |
| 26.16 | 3.4062 | 46.3 | (3,3,3) |
| 28.53 | 3.1288 | 58.9 | (4,2,2) |
| 29.87 | 2.9917 | 62.9 | (4,3,2) |
| 30.30 | 2.9498 | 100.0 | (4,3,3) |
| 33.19 | 2.6991 | 63.5 | (4,4,3) |
| 33.59 | 2.6682 | 5.0 | (4,4,2) |
| 35.13 | 2.5546 | 5.5 | (4,4,4) |
| 36.25 | 2.4784 | 10.4 | (5,3,3) |
| 36.61 | 2.4544 | 12.6 | (5,3,2) |
| 38.05 | 2.3651 | 1.4 | (5,4,3) |
| 39.09 | 2.3042 | 51.3 | (5,4,4) |
| 40.79 | 2.2124 | 4.7 | (4,4,0) |
| 42.10 | 2.1463 | 12.0 | (5,5,4) |
| 43.38 | 2.0859 | 43.9 | (6,3,3) |
| 44.32 | 2.0437 | 5.2 | (6,4,3) |
| 44.63 | 2.0302 | 3.0 | (6,4,4) |
| 46.76 | 1.9427 | 11.4 | (6,5,4) |
| 47.06 | 1.9311 | 1.4 | (6,5,3) |
能量属性
形成能/原子
-0.48601
eV/atom
能量/原子
-2.80831
eV/atom
凸包距离
0.0049
eV/atom
未修正能量
-2.8083
eV/atom
体积/原子
38.50
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
1.4689
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001060
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
Sr · 0.583
元素家族
N/A
溶质分数
0.417
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.559
家族
Sr-rich Multi-Component
基质元素
Sr · 0.583
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-642281
参考引用
The crystal structure and related material properties of Sr21In8Pb7 were obtained from the Materials Project database (MP-ID: mp-642281, 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_Sr21In8Pb7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51508575
_cell_length_b 12.51508575
_cell_length_c 12.51508575
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr21In8Pb7
_chemical_formula_sum 'Sr21 In8 Pb7'
_cell_volume 1386.07423554
_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
Sr Sr0 1 0.11694800 0.62768400 0.62768400 1.0
Sr Sr1 1 0.00000000 0.68217100 0.00000000 1.0
Sr Sr2 1 0.31782900 0.68217100 0.00000000 1.0
Sr Sr3 1 0.62768400 0.62768400 0.62768400 1.0
Sr Sr4 1 0.37231600 0.37231600 0.37231600 1.0
Sr Sr5 1 0.00000000 0.00000000 0.31782900 1.0
Sr Sr6 1 0.88305200 0.37231600 0.37231600 1.0
Sr Sr7 1 0.68217100 0.31782900 0.00000000 1.0
Sr Sr8 1 0.31782900 0.00000000 0.68217100 1.0
Sr Sr9 1 0.68217100 0.00000000 0.00000000 1.0
Sr Sr10 1 0.00000000 0.68217100 0.31782900 1.0
Sr Sr11 1 0.37231600 0.37231600 0.88305200 1.0
Sr Sr12 1 0.37231600 0.88305200 0.37231600 1.0
Sr Sr13 1 0.31782900 0.00000000 0.00000000 1.0
Sr Sr14 1 0.00000000 0.31782900 0.00000000 1.0
Sr Sr15 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr16 1 0.62768400 0.11694800 0.62768400 1.0
Sr Sr17 1 0.00000000 0.31782900 0.68217100 1.0
Sr Sr18 1 0.68217100 0.00000000 0.31782900 1.0
Sr Sr19 1 0.62768400 0.62768400 0.11694800 1.0
Sr Sr20 1 0.00000000 0.00000000 0.68217100 1.0
In In21 1 0.81093600 0.56719200 0.81093600 1.0
In In22 1 0.81093600 0.81093600 0.81093600 1.0
In In23 1 0.18906400 0.18906400 0.43280800 1.0
In In24 1 0.81093600 0.81093600 0.56719200 1.0
In In25 1 0.18906400 0.18906400 0.18906400 1.0
In In26 1 0.43280800 0.18906400 0.18906400 1.0
In In27 1 0.56719200 0.81093600 0.81093600 1.0
In In28 1 0.18906400 0.43280800 0.18906400 1.0
Pb Pb29 1 0.71266000 0.71266000 0.28734000 1.0
Pb Pb30 1 0.71266000 0.28734000 0.71266000 1.0
Pb Pb31 1 0.28734000 0.71266000 0.28734000 1.0
Pb Pb32 1 0.28734000 0.71266000 0.71266000 1.0
Pb Pb33 1 0.28734000 0.28734000 0.71266000 1.0
Pb Pb34 1 0.71266000 0.28734000 0.28734000 1.0
Pb Pb35 1 0.00000000 0.00000000 0.00000000 1.0
