基础信息
化学式
Nd3BCl3
MP-ID
mp-3273877
元素数
3
位点数
28
密度
5.0101
g/cm³
体积
729.03
ų
晶胞参数 a
9.8202
Å
晶胞参数 b
9.8202
Å
晶胞参数 c
9.8202
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 |
|---|---|---|---|
| 11.03 | 8.0182 | 75.0 | (1,0,-1) |
| 19.17 | 4.6293 | 14.4 | (2,0,-1) |
| 19.17 | 4.6293 | 10.3 | (1,-2,1) |
| 24.83 | 3.5858 | 5.7 | (2,1,-1) |
| 27.24 | 3.2734 | 92.8 | (3,-1,-1) |
| 29.47 | 3.0306 | 62.0 | (3,-1,-2) |
| 31.56 | 2.8349 | 100.0 | (2,2,-2) |
| 31.56 | 2.8349 | 50.0 | (2,-2,-2) |
| 33.53 | 2.6727 | 9.1 | (3,0,-3) |
| 37.19 | 2.4176 | 21.4 | (4,-1,-2) |
| 37.19 | 2.4176 | 10.7 | (1,2,1) |
| 40.57 | 2.2238 | 1.9 | (3,1,-4) |
| 40.57 | 2.2238 | 15.2 | (4,-1,-3) |
| 45.24 | 2.0046 | 67.3 | (4,0,-4) |
| 45.24 | 2.0046 | 33.7 | (4,-4,0) |
| 46.71 | 1.9447 | 4.0 | (5,-1,-2) |
| 46.71 | 1.9447 | 1.4 | (2,2,1) |
| 49.55 | 1.8395 | 6.1 | (5,0,-2) |
| 52.28 | 1.7497 | 11.4 | (5,-1,-4) |
| 52.28 | 1.7497 | 1.0 | (1,-5,0) |
| 53.61 | 1.7095 | 39.5 | (5,1,-3) |
| 54.92 | 1.6719 | 7.4 | (5,1,-2) |
| 56.20 | 1.6367 | 16.4 | (6,-2,-2) |
| 56.20 | 1.6367 | 16.4 | (2,2,2) |
能量属性
形成能/原子
-1.69245
eV/atom
能量/原子
-17.98640
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-17.9864
eV/atom
体积/原子
26.04
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
0.0025
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-3273877
参考引用
The crystal structure and related material properties of Nd3BCl3 were obtained from the Materials Project database (MP-ID: mp-3273877, 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_Nd3BCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.82023147
_cell_length_b 9.82023051
_cell_length_c 9.82023199
_cell_angle_alpha 109.47122370
_cell_angle_beta 109.47122172
_cell_angle_gamma 109.47121863
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3BCl3
_chemical_formula_sum 'Nd12 B4 Cl12'
_cell_volume 729.02639371
_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 0.47415489 0.48707695 0.23707695 1.0
Nd Nd1 1 0.75000000 0.23707695 0.26292305 1.0
Nd Nd2 1 0.75000000 0.01292305 0.48707695 1.0
Nd Nd3 1 0.23707695 0.47415489 0.48707695 1.0
Nd Nd4 1 0.26292305 0.75000000 0.23707695 1.0
Nd Nd5 1 0.02584511 0.26292305 0.01292305 1.0
Nd Nd6 1 0.01292305 0.02584511 0.26292305 1.0
Nd Nd7 1 0.48707695 0.75000000 0.01292305 1.0
Nd Nd8 1 0.48707695 0.23707695 0.47415489 1.0
Nd Nd9 1 0.01292305 0.48707695 0.75000000 1.0
Nd Nd10 1 0.26292305 0.01292305 0.02584511 1.0
Nd Nd11 1 0.23707695 0.26292305 0.75000000 1.0
B B12 1 0.25000000 0.25000000 0.25000000 1.0
B B13 1 0.50000000 0.00000000 0.25000000 1.0
B B14 1 0.00000000 0.25000000 0.50000000 1.0
B B15 1 0.25000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.25000000 0.75497545 0.74502455 1.0
Cl Cl17 1 0.50995090 0.50497545 0.75497545 1.0
Cl Cl18 1 0.99004910 0.74502455 0.99502455 1.0
Cl Cl19 1 0.74502455 0.25000000 0.75497545 1.0
Cl Cl20 1 0.99502455 0.99004910 0.74502455 1.0
Cl Cl21 1 0.25000000 0.99502455 0.50497545 1.0
Cl Cl22 1 0.75497545 0.50995090 0.50497545 1.0
Cl Cl23 1 0.50497545 0.25000000 0.99502455 1.0
Cl Cl24 1 0.75497545 0.74502455 0.25000000 1.0
Cl Cl25 1 0.74502455 0.99502455 0.99004910 1.0
Cl Cl26 1 0.99502455 0.50497545 0.25000000 1.0
Cl Cl27 1 0.50497545 0.75497545 0.50995090 1.0
