基础信息
化学式
Nd3RhBr3
MP-ID
mp-3279964
元素数
3
位点数
28
密度
5.9853
g/cm³
体积
860.43
ų
晶胞参数 a
10.3780
Å
晶胞参数 b
10.3780
Å
晶胞参数 c
10.3780
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 |
|---|---|---|---|
| 10.44 | 8.4736 | 41.7 | (1,0,0) |
| 18.13 | 4.8922 | 1.2 | (1,1,0) |
| 23.48 | 3.7895 | 5.4 | (2,1,-1) |
| 25.75 | 3.4593 | 1.0 | (1,1,1) |
| 27.86 | 3.2027 | 14.2 | (2,1,0) |
| 29.82 | 2.9959 | 100.0 | (2,2,-2) |
| 31.68 | 2.8245 | 5.3 | (2,2,-1) |
| 35.12 | 2.5549 | 10.0 | (2,1,1) |
| 38.30 | 2.3502 | 9.2 | (3,1,0) |
| 42.68 | 2.1184 | 70.2 | (4,0,0) |
| 44.06 | 2.0552 | 3.0 | (2,2,1) |
| 49.28 | 1.8491 | 5.7 | (4,1,0) |
| 51.74 | 1.7669 | 1.4 | (4,2,-1) |
| 52.94 | 1.7297 | 5.8 | (2,2,2) |
| 52.94 | 1.7297 | 17.5 | (6,-2,-2) |
| 54.12 | 1.6947 | 3.1 | (3,2,1) |
| 54.12 | 1.6947 | 1.5 | (6,-1,-2) |
| 56.42 | 1.6307 | 1.7 | (1,4,1) |
| 56.42 | 1.6307 | 7.2 | (5,-3,-4) |
| 60.87 | 1.5219 | 7.7 | (4,3,-1) |
| 61.95 | 1.4979 | 10.2 | (4,4,-4) |
| 63.02 | 1.4751 | 1.5 | (5,2,-1) |
| 69.24 | 1.3569 | 1.3 | (5,2,0) |
| 70.26 | 1.3398 | 26.4 | (6,2,-2) |
能量属性
形成能/原子
-1.58759
eV/atom
能量/原子
-23.32571
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-23.3257
eV/atom
体积/原子
30.73
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
0.0063
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
0.000
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-3279964
参考引用
The crystal structure and related material properties of Nd3RhBr3 were obtained from the Materials Project database (MP-ID: mp-3279964, 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_Nd3RhBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37798686
_cell_length_b 10.37798712
_cell_length_c 10.37798743
_cell_angle_alpha 109.47122123
_cell_angle_beta 109.47122175
_cell_angle_gamma 109.47121630
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3RhBr3
_chemical_formula_sum 'Nd12 Rh4 Br12'
_cell_volume 860.43388923
_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 0.47006170 0.48503185 0.23503185 1.0
Nd Nd1 1 0.75000000 0.23503185 0.26496815 1.0
Nd Nd2 1 0.75000000 0.01496815 0.48503185 1.0
Nd Nd3 1 0.23503185 0.47006170 0.48503185 1.0
Nd Nd4 1 0.26496815 0.75000000 0.23503185 1.0
Nd Nd5 1 0.02993830 0.26496815 0.01496815 1.0
Nd Nd6 1 0.01496815 0.02993830 0.26496815 1.0
Nd Nd7 1 0.48503185 0.75000000 0.01496815 1.0
Nd Nd8 1 0.48503185 0.23503185 0.47006170 1.0
Nd Nd9 1 0.01496815 0.48503185 0.75000000 1.0
Nd Nd10 1 0.26496815 0.01496815 0.02993830 1.0
Nd Nd11 1 0.23503185 0.26496815 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh14 1 0.00000000 0.25000000 0.50000000 1.0
Rh Rh15 1 0.25000000 0.50000000 0.00000000 1.0
Br Br16 1 0.25000000 0.75674386 0.74325614 1.0
Br Br17 1 0.51348673 0.50674386 0.75674386 1.0
Br Br18 1 0.98651327 0.74325614 0.99325614 1.0
Br Br19 1 0.74325614 0.25000000 0.75674386 1.0
Br Br20 1 0.99325614 0.98651327 0.74325614 1.0
Br Br21 1 0.25000000 0.99325614 0.50674386 1.0
Br Br22 1 0.75674386 0.51348673 0.50674386 1.0
Br Br23 1 0.50674386 0.25000000 0.99325614 1.0
Br Br24 1 0.75674386 0.74325614 0.25000000 1.0
Br Br25 1 0.74325614 0.99325614 0.98651327 1.0
Br Br26 1 0.99325614 0.50674386 0.25000000 1.0
Br Br27 1 0.50674386 0.75674386 0.51348673 1.0
