基础信息
化学式
Nd3SiCl3
MP-ID
mp-3319121
元素数
3
位点数
28
密度
4.7373
g/cm³
体积
795.23
ų
晶胞参数 a
10.1089
Å
晶胞参数 b
10.1089
Å
晶胞参数 c
10.1089
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 |
|---|---|---|---|
| 10.72 | 8.2539 | 61.3 | (1,0,-1) |
| 18.62 | 4.7654 | 23.7 | (2,-1,-1) |
| 24.11 | 3.6913 | 10.9 | (2,1,-2) |
| 26.45 | 3.3696 | 70.2 | (3,-1,-1) |
| 28.61 | 3.1197 | 32.2 | (3,-1,-2) |
| 30.64 | 2.9182 | 46.7 | (2,2,-2) |
| 30.64 | 2.9182 | 93.4 | (2,-2,2) |
| 32.54 | 2.7513 | 9.8 | (3,-2,-2) |
| 36.09 | 2.4887 | 13.7 | (4,-1,-2) |
| 39.36 | 2.2892 | 14.5 | (3,2,-3) |
| 42.41 | 2.1312 | 1.7 | (4,-2,-3) |
| 43.88 | 2.0635 | 100.0 | (4,0,-4) |
| 45.30 | 2.0019 | 4.7 | (4,1,-4) |
| 48.05 | 1.8936 | 5.8 | (4,-3,-3) |
| 50.68 | 1.8012 | 8.2 | (5,-1,-4) |
| 51.96 | 1.7597 | 23.4 | (3,3,-5) |
| 51.96 | 1.7597 | 11.7 | (5,-3,1) |
| 53.22 | 1.7211 | 2.1 | (4,2,-5) |
| 53.22 | 1.7211 | 2.9 | (4,-1,2) |
| 54.46 | 1.6848 | 34.2 | (6,-2,-2) |
| 55.68 | 1.6508 | 6.7 | (6,-2,-3) |
| 58.07 | 1.5885 | 10.1 | (5,-3,-4) |
| 62.67 | 1.4825 | 2.6 | (4,3,-6) |
| 62.67 | 1.4825 | 5.6 | (6,-1,-5) |
能量属性
形成能/原子
-1.83768
eV/atom
能量/原子
-18.33555
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-18.3356
eV/atom
体积/原子
28.40
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
Nd · 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
Nd-rich Multi-Component
基质元素
Nd · 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-3319121
参考引用
The crystal structure and related material properties of Nd3SiCl3 were obtained from the Materials Project database (MP-ID: mp-3319121, 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_Nd3SiCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10892901
_cell_length_b 10.10892910
_cell_length_c 10.10892936
_cell_angle_alpha 109.47122311
_cell_angle_beta 109.47122329
_cell_angle_gamma 109.47121503
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3SiCl3
_chemical_formula_sum 'Nd12 Si4 Cl12'
_cell_volume 795.23149374
_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
Nd Nd0 1 0.49381714 0.75000000 0.00618286 1.0
Nd Nd1 1 0.75000000 0.24381714 0.25618286 1.0
Nd Nd2 1 0.24381714 0.25618286 0.75000000 1.0
Nd Nd3 1 0.48763627 0.49381714 0.24381714 1.0
Nd Nd4 1 0.25618286 0.00618286 0.01236373 1.0
Nd Nd5 1 0.24381714 0.48763627 0.49381714 1.0
Nd Nd6 1 0.00618286 0.01236373 0.25618286 1.0
Nd Nd7 1 0.00618286 0.49381714 0.75000000 1.0
Nd Nd8 1 0.49381714 0.24381714 0.48763627 1.0
Nd Nd9 1 0.75000000 0.00618286 0.49381714 1.0
Nd Nd10 1 0.01236373 0.25618286 0.00618286 1.0
Nd Nd11 1 0.25618286 0.75000000 0.24381714 1.0
Si Si12 1 0.25000000 0.25000000 0.25000000 1.0
Si Si13 1 0.00000000 0.25000000 0.50000000 1.0
Si Si14 1 0.25000000 0.50000000 0.00000000 1.0
Si Si15 1 0.50000000 0.00000000 0.25000000 1.0
Cl Cl16 1 0.99774220 0.99548441 0.74774220 1.0
Cl Cl17 1 0.75225780 0.74774220 0.25000000 1.0
Cl Cl18 1 0.99548441 0.74774220 0.99774220 1.0
Cl Cl19 1 0.25000000 0.99774220 0.50225780 1.0
Cl Cl20 1 0.74774220 0.99774220 0.99548441 1.0
Cl Cl21 1 0.50225780 0.25000000 0.99774220 1.0
Cl Cl22 1 0.74774220 0.25000000 0.75225780 1.0
Cl Cl23 1 0.50225780 0.75225780 0.50451559 1.0
Cl Cl24 1 0.75225780 0.50451559 0.50225780 1.0
Cl Cl25 1 0.25000000 0.75225780 0.74774220 1.0
Cl Cl26 1 0.50451559 0.50225780 0.75225780 1.0
Cl Cl27 1 0.99774220 0.50225780 0.25000000 1.0
