NbRh3
传统材料 TRAMP-ID: mp-1191559 · 空间群: P6_3/mmc (#194)
基础信息
化学式
NbRh3
MP-ID
mp-1191559
元素数
2
位点数
24
密度
11.4220
g/cm³
体积
350.33
ų
晶胞参数 a
5.4944
Å
晶胞参数 b
5.4944
Å
晶胞参数 c
13.4000
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mmc
点群
6/mmm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
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 |
|---|---|---|---|
| 38.43 | 2.3425 | 8.8 | (2,-2,0,-1) |
| 38.43 | 2.3425 | 44.2 | (2,0,-2,1) |
| 38.56 | 2.3351 | 1.1 | (1,0,-1,5) |
| 40.22 | 2.2420 | 45.2 | (2,-2,0,2) |
| 40.22 | 2.2420 | 90.4 | (2,0,-2,2) |
| 40.39 | 2.2333 | 90.0 | (0,0,0,6) |
| 43.08 | 2.0999 | 50.0 | (2,-2,0,3) |
| 43.08 | 2.0999 | 100.0 | (2,0,-2,3) |
| 46.84 | 1.9397 | 29.8 | (2,-2,0,4) |
| 46.84 | 1.9397 | 59.7 | (2,0,-2,4) |
| 51.35 | 1.7792 | 6.8 | (2,-2,0,5) |
| 51.35 | 1.7792 | 13.6 | (2,0,-2,5) |
| 62.25 | 1.4915 | 8.9 | (2,0,-2,-7) |
| 62.25 | 1.4915 | 4.5 | (2,0,-2,7) |
| 68.28 | 1.3736 | 36.8 | (4,-2,-2,0) |
| 68.28 | 1.3736 | 18.4 | (2,2,-4,0) |
| 68.51 | 1.3696 | 4.4 | (2,-2,0,-8) |
| 68.51 | 1.3696 | 21.8 | (2,0,-2,8) |
| 75.30 | 1.2621 | 18.1 | (2,0,-2,-9) |
| 75.30 | 1.2621 | 9.0 | (2,0,-2,9) |
| 81.18 | 1.1849 | 1.9 | (4,-4,0,1) |
| 81.18 | 1.1849 | 3.8 | (4,0,-4,1) |
| 82.33 | 1.1713 | 5.4 | (4,-4,0,2) |
| 82.33 | 1.1713 | 10.7 | (4,0,-4,2) |
能量属性
形成能/原子
-0.50836
eV/atom
能量/原子
-8.55692
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-24.8345
eV/atom
体积/原子
14.60
ų
c/a 比
2.4389
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
Yes
总磁矩
0.0000
μB
磁有序
Unknown
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
Rh · 0.750
元素家族
N/A
溶质分数
0.250
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.721
家族
Binary Alloy
基质元素
Rh · 0.750
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1191559
参考引用
The crystal structure and related material properties of NbRh3 were obtained from the Materials Project database (MP-ID: mp-1191559, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_NbRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49440441
_cell_length_b 5.49440441
_cell_length_c 13.40002064
_cell_angle_alpha 89.99999853
_cell_angle_beta 90.00000147
_cell_angle_gamma 120.00001582
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbRh3
_chemical_formula_sum 'Nb6 Rh18'
_cell_volume 350.32995594
_cell_formula_units_Z 6
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
Nb Nb0 1 0.00000016 -0.00000016 0.75000527 1.0
Nb Nb1 1 -0.00000012 0.00000012 0.24999573 1.0
Nb Nb2 1 0.66667783 0.33332217 0.58909757 1.0
Nb Nb3 1 0.33332225 0.66667775 0.41090536 1.0
Nb Nb4 1 0.33332224 0.66667776 0.08908978 1.0
Nb Nb5 1 0.66667776 0.33332224 0.91090730 1.0
Rh Rh6 1 0.49538146 0.99075838 0.75001123 1.0
Rh Rh7 1 0.49538620 0.50461380 0.75001121 1.0
Rh Rh8 1 0.00924262 0.50461854 0.75001123 1.0
Rh Rh9 1 0.50461964 0.00924393 0.24998997 1.0
Rh Rh10 1 0.50461412 0.49538588 0.24999000 1.0
Rh Rh11 1 0.99075607 0.49538036 0.24998997 1.0
Rh Rh12 1 0.83401198 0.16598802 0.08249846 1.0
Rh Rh13 1 0.33196777 0.16599222 0.08250125 1.0
Rh Rh14 1 0.83400778 0.66803223 0.08250125 1.0
Rh Rh15 1 0.16598803 0.83401197 0.91749163 1.0
Rh Rh16 1 0.66803249 0.83400809 0.91748899 1.0
Rh Rh17 1 0.16599191 0.33196751 0.91748899 1.0
Rh Rh18 1 0.16598829 0.83401171 0.58251911 1.0
Rh Rh19 1 0.66803208 0.83400710 0.58252091 1.0
Rh Rh20 1 0.16599290 0.33196792 0.58252091 1.0
Rh Rh21 1 0.83401174 0.16598826 0.41748962 1.0
Rh Rh22 1 0.33196931 0.16599252 0.41748762 1.0
Rh Rh23 1 0.83400748 0.66803069 0.41748762 1.0
