基础信息
化学式
Nd3RuBr3
MP-ID
mp-3287702
元素数
3
位点数
28
密度
5.9982
g/cm³
体积
856.56
ų
晶胞参数 a
10.3624
Å
晶胞参数 b
10.3624
Å
晶胞参数 c
10.3624
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 |
|---|---|---|---|
| 10.46 | 8.4608 | 42.0 | (1,0,0) |
| 18.16 | 4.8849 | 1.2 | (1,1,0) |
| 23.51 | 3.7838 | 5.2 | (2,1,-1) |
| 25.79 | 3.4541 | 1.4 | (1,1,1) |
| 27.90 | 3.1979 | 14.4 | (2,1,0) |
| 29.87 | 2.9914 | 100.0 | (2,2,-2) |
| 31.73 | 2.8203 | 5.2 | (3,0,0) |
| 35.18 | 2.5510 | 10.5 | (2,1,1) |
| 38.36 | 2.3466 | 3.7 | (1,3,0) |
| 38.36 | 2.3466 | 5.4 | (3,1,0) |
| 41.33 | 2.1846 | 1.0 | (3,2,-1) |
| 42.75 | 2.1152 | 34.9 | (0,4,0) |
| 42.75 | 2.1152 | 34.9 | (4,0,-4) |
| 44.13 | 2.0521 | 2.7 | (4,1,-1) |
| 49.36 | 1.8463 | 1.9 | (1,4,0) |
| 49.36 | 1.8463 | 3.8 | (5,0,-4) |
| 51.82 | 1.7642 | 1.5 | (4,2,-1) |
| 53.02 | 1.7271 | 5.8 | (2,2,2) |
| 53.02 | 1.7271 | 17.4 | (6,-2,-2) |
| 54.20 | 1.6922 | 1.7 | (0,5,0) |
| 54.20 | 1.6922 | 3.0 | (6,-1,-3) |
| 56.52 | 1.6283 | 7.2 | (3,3,0) |
| 56.52 | 1.6283 | 2.2 | (6,-1,-4) |
| 60.97 | 1.5196 | 4.3 | (5,1,0) |
能量属性
形成能/原子
-1.43806
eV/atom
能量/原子
-23.36023
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-23.3602
eV/atom
体积/原子
30.59
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
1.0753
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.001260
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
0.000
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-3287702
参考引用
The crystal structure and related material properties of Nd3RuBr3 were obtained from the Materials Project database (MP-ID: mp-3287702, 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_Nd3RuBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.36237164
_cell_length_b 10.36237260
_cell_length_c 10.36237215
_cell_angle_alpha 109.47121785
_cell_angle_beta 109.47121971
_cell_angle_gamma 109.47121969
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3RuBr3
_chemical_formula_sum 'Nd12 Ru4 Br12'
_cell_volume 856.55585443
_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 0.26555168 0.75000000 0.23444832 1.0
Nd Nd1 1 0.48444832 0.75000000 0.01555168 1.0
Nd Nd2 1 0.23444832 0.46889664 0.48444832 1.0
Nd Nd3 1 0.01555168 0.03110336 0.26555168 1.0
Nd Nd4 1 0.23444832 0.26555168 0.75000000 1.0
Nd Nd5 1 0.01555168 0.48444832 0.75000000 1.0
Nd Nd6 1 0.48444832 0.23444832 0.46889664 1.0
Nd Nd7 1 0.26555168 0.01555168 0.03110336 1.0
Nd Nd8 1 0.75000000 0.23444832 0.26555168 1.0
Nd Nd9 1 0.75000000 0.01555168 0.48444832 1.0
Nd Nd10 1 0.46889664 0.48444832 0.23444832 1.0
Nd Nd11 1 0.03110336 0.26555168 0.01555168 1.0
Ru Ru12 1 0.50000000 0.00000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.50000000 0.00000000 1.0
Ru Ru14 1 0.00000000 0.25000000 0.50000000 1.0
Ru Ru15 1 0.25000000 0.25000000 0.25000000 1.0
Br Br16 1 0.25000000 0.99327933 0.50672067 1.0
Br Br17 1 0.51344133 0.50672067 0.75672067 1.0
Br Br18 1 0.25000000 0.75672067 0.74327933 1.0
Br Br19 1 0.98655867 0.74327933 0.99327933 1.0
Br Br20 1 0.99327933 0.50672067 0.25000000 1.0
Br Br21 1 0.74327933 0.99327933 0.98655867 1.0
Br Br22 1 0.75672067 0.74327933 0.25000000 1.0
Br Br23 1 0.50672067 0.75672067 0.51344133 1.0
Br Br24 1 0.50672067 0.25000000 0.99327933 1.0
Br Br25 1 0.75672067 0.51344133 0.50672067 1.0
Br Br26 1 0.74327933 0.25000000 0.75672067 1.0
Br Br27 1 0.99327933 0.98655867 0.74327933 1.0
