基础信息
化学式
Sm3RhBr3
MP-ID
mp-3316937
元素数
3
位点数
28
密度
6.3717
g/cm³
体积
827.39
ų
晶胞参数 a
10.2434
Å
晶胞参数 b
10.2434
Å
晶胞参数 c
10.2434
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 |
|---|---|---|---|
| 10.58 | 8.3637 | 43.3 | (1,0,0) |
| 18.37 | 4.8288 | 1.2 | (2,0,-1) |
| 23.79 | 3.7404 | 5.5 | (2,1,-1) |
| 26.10 | 3.4145 | 2.0 | (3,-1,-1) |
| 28.23 | 3.1612 | 15.2 | (3,0,-1) |
| 30.22 | 2.9570 | 100.0 | (2,2,-2) |
| 32.11 | 2.7879 | 5.4 | (3,0,0) |
| 35.60 | 2.5218 | 10.7 | (4,-1,-1) |
| 38.82 | 2.3197 | 9.5 | (4,0,-1) |
| 41.83 | 2.1595 | 1.3 | (4,1,-2) |
| 43.27 | 2.0909 | 69.7 | (4,0,0) |
| 44.67 | 2.0285 | 3.1 | (4,1,-1) |
| 49.97 | 1.8251 | 5.8 | (5,0,-1) |
| 52.47 | 1.7440 | 1.5 | (5,1,-2) |
| 53.69 | 1.7072 | 23.0 | (6,-2,-2) |
| 54.89 | 1.6727 | 4.8 | (5,0,0) |
| 57.23 | 1.6096 | 9.6 | (6,-1,-1) |
| 61.76 | 1.5022 | 6.1 | (6,0,-1) |
| 61.76 | 1.5022 | 2.2 | (6,-1,-5) |
| 62.85 | 1.4785 | 10.0 | (4,4,-4) |
| 63.94 | 1.4559 | 2.3 | (6,1,-2) |
| 70.29 | 1.3393 | 1.6 | (7,0,-2) |
| 71.32 | 1.3224 | 25.8 | (6,2,-2) |
| 72.34 | 1.3062 | 1.6 | (7,1,-4) |
能量属性
形成能/原子
-1.58584
eV/atom
能量/原子
-23.45894
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-23.4589
eV/atom
体积/原子
29.55
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
0.0366
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000040
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
Sm · 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
Sm-rich Multi-Component
基质元素
Sm · 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-3316937
参考引用
The crystal structure and related material properties of Sm3RhBr3 were obtained from the Materials Project database (MP-ID: mp-3316937, 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_Sm3RhBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24339082
_cell_length_b 10.24339086
_cell_length_c 10.24339052
_cell_angle_alpha 109.47121997
_cell_angle_beta 109.47122003
_cell_angle_gamma 109.47122117
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3RhBr3
_chemical_formula_sum 'Sm12 Rh4 Br12'
_cell_volume 827.38821511
_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
Sm Sm0 1 0.46928855 0.48464427 0.23464427 1.0
Sm Sm1 1 0.75000000 0.23464427 0.26535573 1.0
Sm Sm2 1 0.75000000 0.01535573 0.48464427 1.0
Sm Sm3 1 0.23464427 0.46928855 0.48464427 1.0
Sm Sm4 1 0.26535573 0.75000000 0.23464427 1.0
Sm Sm5 1 0.03071145 0.26535573 0.01535573 1.0
Sm Sm6 1 0.01535573 0.03071145 0.26535573 1.0
Sm Sm7 1 0.48464427 0.75000000 0.01535573 1.0
Sm Sm8 1 0.48464427 0.23464427 0.46928855 1.0
Sm Sm9 1 0.01535573 0.48464427 0.75000000 1.0
Sm Sm10 1 0.26535573 0.01535573 0.03071145 1.0
Sm Sm11 1 0.23464427 0.26535573 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 0.75736880 0.74263120 1.0
Br Br17 1 0.51473659 0.50736880 0.75736880 1.0
Br Br18 1 0.98526341 0.74263120 0.99263120 1.0
Br Br19 1 0.74263120 0.25000000 0.75736880 1.0
Br Br20 1 0.99263120 0.98526341 0.74263120 1.0
Br Br21 1 0.25000000 0.99263120 0.50736880 1.0
Br Br22 1 0.75736880 0.51473659 0.50736880 1.0
Br Br23 1 0.50736880 0.25000000 0.99263120 1.0
Br Br24 1 0.75736880 0.74263120 0.25000000 1.0
Br Br25 1 0.74263120 0.99263120 0.98526341 1.0
Br Br26 1 0.99263120 0.50736880 0.25000000 1.0
Br Br27 1 0.50736880 0.75736880 0.51473659 1.0
