基础信息
化学式
Pr3SiCl3
MP-ID
mp-3317042
元素数
3
位点数
28
密度
4.5175
g/cm³
体积
819.21
ų
晶胞参数 a
10.2096
Å
晶胞参数 b
10.2096
Å
晶胞参数 c
10.2096
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I4_132
点群
432
晶体系统
Cubic
Bravais 格子
cI
稳定性
Yes
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 |
|---|---|---|---|
| 10.61 | 8.3361 | 43.3 | (1,0,-1) |
| 18.43 | 4.8128 | 16.9 | (2,0,-1) |
| 23.87 | 3.7280 | 7.6 | (2,1,-2) |
| 26.19 | 3.4032 | 48.6 | (3,-1,-1) |
| 28.33 | 3.1507 | 22.6 | (3,0,-2) |
| 30.33 | 2.9472 | 100.0 | (2,2,-2) |
| 32.22 | 2.7787 | 6.9 | (3,1,-2) |
| 35.72 | 2.5134 | 9.5 | (4,-1,-2) |
| 38.96 | 2.3120 | 10.2 | (3,2,-3) |
| 41.98 | 2.1524 | 1.5 | (4,1,-3) |
| 43.42 | 2.0840 | 71.6 | (4,0,-4) |
| 44.83 | 2.0218 | 3.3 | (5,-1,-2) |
| 47.55 | 1.9124 | 4.2 | (5,0,-3) |
| 50.15 | 1.8191 | 4.8 | (5,0,-4) |
| 51.41 | 1.7773 | 10.2 | (5,-3,1) |
| 51.41 | 1.7773 | 14.3 | (5,1,-3) |
| 52.66 | 1.7382 | 3.6 | (5,1,-4) |
| 53.88 | 1.7016 | 12.3 | (6,-2,-2) |
| 53.88 | 1.7016 | 12.3 | (2,-6,2) |
| 55.08 | 1.6672 | 4.9 | (6,-1,-3) |
| 57.44 | 1.6043 | 7.1 | (6,0,-3) |
| 61.98 | 1.4972 | 4.3 | (6,1,-4) |
| 61.98 | 1.4972 | 1.4 | (3,4,-1) |
| 63.09 | 1.4736 | 3.7 | (4,-4,4) |
能量属性
形成能/原子
-1.83197
eV/atom
能量/原子
-18.32382
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-18.3238
eV/atom
体积/原子
29.26
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
0.0002
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
Pr · 0.429
元素家族
N/A
溶质分数
0.571
间隙分数
0.143
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.435
家族
Pr-rich Multi-Component
基质元素
Pr · 0.429
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-3317042
参考引用
The crystal structure and related material properties of Pr3SiCl3 were obtained from the Materials Project database (MP-ID: mp-3317042, 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_Pr3SiCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.20954692
_cell_length_b 10.20954632
_cell_length_c 10.20954675
_cell_angle_alpha 109.47122148
_cell_angle_beta 109.47122029
_cell_angle_gamma 109.47122218
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3SiCl3
_chemical_formula_sum 'Pr12 Si4 Cl12'
_cell_volume 819.21420393
_cell_formula_units_Z 4
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
Pr Pr0 1 0.48774079 0.49387039 0.24387039 1.0
Pr Pr1 1 0.75000000 0.24387039 0.25612961 1.0
Pr Pr2 1 0.75000000 0.00612961 0.49387039 1.0
Pr Pr3 1 0.24387039 0.48774079 0.49387039 1.0
Pr Pr4 1 0.25612961 0.75000000 0.24387039 1.0
Pr Pr5 1 0.01225921 0.25612961 0.00612961 1.0
Pr Pr6 1 0.00612961 0.01225921 0.25612961 1.0
Pr Pr7 1 0.49387039 0.75000000 0.00612961 1.0
Pr Pr8 1 0.49387039 0.24387039 0.48774079 1.0
Pr Pr9 1 0.00612961 0.49387039 0.75000000 1.0
Pr Pr10 1 0.25612961 0.00612961 0.01225921 1.0
Pr Pr11 1 0.24387039 0.25612961 0.75000000 1.0
Si Si12 1 0.25000000 0.25000000 0.25000000 1.0
Si Si13 1 0.50000000 0.00000000 0.25000000 1.0
Si Si14 1 0.00000000 0.25000000 0.50000000 1.0
Si Si15 1 0.25000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.25000000 0.75170237 0.74829763 1.0
Cl Cl17 1 0.50340574 0.50170237 0.75170237 1.0
Cl Cl18 1 0.99659426 0.74829763 0.99829763 1.0
Cl Cl19 1 0.74829763 0.25000000 0.75170237 1.0
Cl Cl20 1 0.99829763 0.99659426 0.74829763 1.0
Cl Cl21 1 0.25000000 0.99829763 0.50170237 1.0
Cl Cl22 1 0.75170237 0.50340574 0.50170237 1.0
Cl Cl23 1 0.50170237 0.25000000 0.99829763 1.0
Cl Cl24 1 0.75170237 0.74829763 0.25000000 1.0
Cl Cl25 1 0.74829763 0.99829763 0.99659426 1.0
Cl Cl26 1 0.99829763 0.50170237 0.25000000 1.0
Cl Cl27 1 0.50170237 0.75170237 0.50340574 1.0
