基础信息
化学式
Nd3PCl3
MP-ID
mp-3311925
元素数
3
位点数
28
密度
4.9385
g/cm³
体积
766.72
ų
晶胞参数 a
9.9867
Å
晶胞参数 b
9.9867
Å
晶胞参数 c
9.9867
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 |
|---|---|---|---|
| 10.85 | 8.1541 | 52.3 | (1,0,0) |
| 18.85 | 4.7078 | 12.8 | (1,1,0) |
| 24.41 | 3.6466 | 6.9 | (2,1,-1) |
| 26.78 | 3.3289 | 48.8 | (1,1,1) |
| 28.97 | 3.0820 | 20.7 | (2,1,0) |
| 28.97 | 3.0820 | 5.4 | (1,-3,0) |
| 31.02 | 2.8829 | 100.0 | (2,2,-2) |
| 32.95 | 2.7180 | 7.2 | (3,0,0) |
| 36.55 | 2.4585 | 11.9 | (2,1,1) |
| 36.55 | 2.4585 | 1.1 | (2,-4,1) |
| 39.86 | 2.2615 | 10.6 | (3,1,0) |
| 39.86 | 2.2615 | 1.1 | (3,-4,1) |
| 44.44 | 2.0385 | 69.7 | (4,0,0) |
| 45.89 | 1.9777 | 3.5 | (4,1,-1) |
| 48.67 | 1.8707 | 3.2 | (3,2,0) |
| 51.35 | 1.7794 | 7.6 | (4,1,0) |
| 52.65 | 1.7385 | 23.0 | (5,1,-3) |
| 53.93 | 1.7002 | 3.7 | (5,1,-2) |
| 55.18 | 1.6644 | 17.5 | (2,2,2) |
| 55.18 | 1.6644 | 5.8 | (2,-6,2) |
| 56.42 | 1.6308 | 3.8 | (5,0,0) |
| 56.42 | 1.6308 | 2.0 | (5,-5,0) |
| 58.85 | 1.5693 | 9.6 | (4,1,1) |
| 63.53 | 1.4645 | 7.9 | (5,1,0) |
能量属性
形成能/原子
-2.08313
eV/atom
能量/原子
-18.61362
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-18.6136
eV/atom
体积/原子
27.38
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
0.0110
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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-3311925
参考引用
The crystal structure and related material properties of Nd3PCl3 were obtained from the Materials Project database (MP-ID: mp-3311925, 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_Nd3PCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98664888
_cell_length_b 9.98664850
_cell_length_c 9.98664883
_cell_angle_alpha 109.47122131
_cell_angle_beta 109.47122054
_cell_angle_gamma 109.47121867
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3PCl3
_chemical_formula_sum 'Nd12 P4 Cl12'
_cell_volume 766.72114452
_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 0.48089253 0.49044726 0.24044726 1.0
Nd Nd1 1 0.75000000 0.24044726 0.25955274 1.0
Nd Nd2 1 0.75000000 0.00955274 0.49044726 1.0
Nd Nd3 1 0.24044726 0.48089253 0.49044726 1.0
Nd Nd4 1 0.25955274 0.75000000 0.24044726 1.0
Nd Nd5 1 0.01910747 0.25955274 0.00955274 1.0
Nd Nd6 1 0.00955274 0.01910747 0.25955274 1.0
Nd Nd7 1 0.49044726 0.75000000 0.00955274 1.0
Nd Nd8 1 0.49044726 0.24044726 0.48089253 1.0
Nd Nd9 1 0.00955274 0.49044726 0.75000000 1.0
Nd Nd10 1 0.25955274 0.00955274 0.01910747 1.0
Nd Nd11 1 0.24044726 0.25955274 0.75000000 1.0
P P12 1 0.25000000 0.25000000 0.25000000 1.0
P P13 1 0.50000000 0.00000000 0.25000000 1.0
P P14 1 0.00000000 0.25000000 0.50000000 1.0
P P15 1 0.25000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.25000000 0.75353394 0.74646606 1.0
Cl Cl17 1 0.50706788 0.50353394 0.75353394 1.0
Cl Cl18 1 0.99293212 0.74646606 0.99646606 1.0
Cl Cl19 1 0.74646606 0.25000000 0.75353394 1.0
Cl Cl20 1 0.99646606 0.99293212 0.74646606 1.0
Cl Cl21 1 0.25000000 0.99646606 0.50353394 1.0
Cl Cl22 1 0.75353394 0.50706788 0.50353394 1.0
Cl Cl23 1 0.50353394 0.25000000 0.99646606 1.0
Cl Cl24 1 0.75353394 0.74646606 0.25000000 1.0
Cl Cl25 1 0.74646606 0.99646606 0.99293212 1.0
Cl Cl26 1 0.99646606 0.50353394 0.25000000 1.0
Cl Cl27 1 0.50353394 0.75353394 0.50706788 1.0
