基础信息
化学式
Nd23Cd4Ru7
MP-ID
mp-1210535
元素数
3
位点数
68
密度
7.5868
g/cm³
体积
1,958.78
ų
晶胞参数 a
10.0285
Å
晶胞参数 b
10.0285
Å
晶胞参数 c
22.4897
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3mc
点群
6mm
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 |
|---|---|---|---|
| 7.86 | 11.2448 | 2.9 | (0,0,0,2) |
| 10.92 | 8.1018 | 3.5 | (1,0,-1,1) |
| 12.88 | 6.8735 | 3.2 | (1,0,-1,2) |
| 21.94 | 4.0509 | 2.4 | (2,0,-2,2) |
| 25.93 | 3.4368 | 5.9 | (2,0,-2,4) |
| 27.17 | 3.2826 | 3.2 | (3,-2,-1,0) |
| 27.17 | 3.2826 | 6.4 | (3,-1,-2,0) |
| 27.46 | 3.2482 | 11.6 | (3,-1,-2,1) |
| 28.32 | 3.1511 | 2.0 | (3,-2,-1,2) |
| 28.32 | 3.1511 | 4.0 | (3,-1,-2,2) |
| 28.57 | 3.1241 | 1.1 | (2,-2,0,5) |
| 28.57 | 3.1241 | 2.2 | (2,0,-2,5) |
| 29.65 | 3.0132 | 37.9 | (1,0,-1,7) |
| 29.71 | 3.0070 | 9.5 | (3,-1,-2,3) |
| 29.76 | 3.0022 | 1.7 | (2,-1,-1,6) |
| 30.89 | 2.8950 | 7.5 | (3,-3,0,0) |
| 30.89 | 2.8950 | 15.0 | (3,0,-3,0) |
| 31.15 | 2.8713 | 7.6 | (3,0,-3,1) |
| 31.53 | 2.8374 | 14.2 | (2,0,-2,6) |
| 31.56 | 2.8348 | 100.0 | (3,-1,-2,4) |
| 31.83 | 2.8112 | 8.6 | (0,0,0,8) |
| 33.17 | 2.7006 | 69.1 | (3,0,-3,3) |
| 33.51 | 2.6746 | 7.3 | (1,0,-1,8) |
| 33.80 | 2.6516 | 5.1 | (3,-2,-1,5) |
能量属性
形成能/原子
-0.24471
eV/atom
能量/原子
-5.49260
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-5.4926
eV/atom
体积/原子
28.81
ų
c/a 比
2.2426
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
0.0371
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000020
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 · 0.676
元素家族
N/A
溶质分数
0.324
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.609
家族
Nd-rich Multi-Component
基质元素
Nd · 0.676
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-1210535
参考引用
The crystal structure and related material properties of Nd23Cd4Ru7 were obtained from the Materials Project database (MP-ID: mp-1210535, 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_Nd23Cd4Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.02849301
_cell_length_b 10.02849301
_cell_length_c 22.48968200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000666
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd23Cd4Ru7
_chemical_formula_sum 'Nd46 Cd8 Ru14'
_cell_volume 1958.77823380
_cell_formula_units_Z 2
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 0.20703300 0.41406500 0.71946800 1.0
Nd Nd1 1 0.20703300 0.79296700 0.71946800 1.0
Nd Nd2 1 0.79296700 0.58593500 0.21946800 1.0
Nd Nd3 1 0.58593500 0.79296700 0.71946800 1.0
Nd Nd4 1 0.79296700 0.20703300 0.21946800 1.0
Nd Nd5 1 0.41406500 0.20703300 0.21946800 1.0
Nd Nd6 1 0.79322100 0.58644100 0.94735000 1.0
Nd Nd7 1 0.79322100 0.20677900 0.94735000 1.0
Nd Nd8 1 0.20677900 0.41355900 0.44735000 1.0
Nd Nd9 1 0.41355900 0.20677900 0.94735000 1.0
Nd Nd10 1 0.20677900 0.79322100 0.44735000 1.0
Nd Nd11 1 0.58644100 0.79322100 0.44735000 1.0
Nd Nd12 1 0.20697400 0.41394900 0.99029900 1.0
Nd Nd13 1 0.20697400 0.79302600 0.99029900 1.0
Nd Nd14 1 0.79302600 0.58605100 0.49029900 1.0
Nd Nd15 1 0.58605100 0.79302600 0.99029900 1.0
Nd Nd16 1 0.79302600 0.20697400 0.49029900 1.0
Nd Nd17 1 0.41394900 0.20697400 0.49029900 1.0
Nd Nd18 1 0.87304200 0.74608400 0.63693100 1.0
Nd Nd19 1 0.87304200 0.12695800 0.63693100 1.0
Nd Nd20 1 0.12695800 0.25391600 0.13693100 1.0
Nd Nd21 1 0.25391600 0.12695800 0.63693100 1.0
Nd Nd22 1 0.12695800 0.87304200 0.13693100 1.0
Nd Nd23 1 0.74608400 0.87304200 0.13693100 1.0
Nd Nd24 1 0.45983300 0.91966700 0.85477500 1.0
Nd Nd25 1 0.45983300 0.54016700 0.85477500 1.0
Nd Nd26 1 0.54016700 0.08033300 0.35477500 1.0
Nd Nd27 1 0.08033300 0.54016700 0.85477500 1.0
Nd Nd28 1 0.54016700 0.45983300 0.35477500 1.0
Nd Nd29 1 0.91966700 0.45983300 0.35477500 1.0
Nd Nd30 1 0.00000000 0.00000000 0.00080800 1.0
Nd Nd31 1 0.00000000 0.00000000 0.50080800 1.0
Nd Nd32 1 0.45890600 0.91781300 0.58458900 1.0
Nd Nd33 1 0.45890600 0.54109400 0.58458900 1.0
Nd Nd34 1 0.54109400 0.08218700 0.08458900 1.0
Nd Nd35 1 0.08218700 0.54109400 0.58458900 1.0
Nd Nd36 1 0.54109400 0.45890600 0.08458900 1.0
Nd Nd37 1 0.91781300 0.45890600 0.08458900 1.0
Nd Nd38 1 0.79511800 0.59023700 0.78214100 1.0
Nd Nd39 1 0.79511800 0.20488200 0.78214100 1.0
Nd Nd40 1 0.20488200 0.40976300 0.28214100 1.0
Nd Nd41 1 0.40976300 0.20488200 0.78214100 1.0
Nd Nd42 1 0.20488200 0.79511800 0.28214100 1.0
Nd Nd43 1 0.59023700 0.79511800 0.28214100 1.0
Nd Nd44 1 0.66666700 0.33333300 0.64497300 1.0
Nd Nd45 1 0.33333300 0.66666700 0.14497300 1.0
Cd Cd46 1 0.00000000 0.00000000 0.75077500 1.0
Cd Cd47 1 0.00000000 0.00000000 0.25077500 1.0
Cd Cd48 1 0.10584100 0.21168300 0.86336300 1.0
Cd Cd49 1 0.10584100 0.89415900 0.86336300 1.0
Cd Cd50 1 0.89415900 0.78831700 0.36336300 1.0
Cd Cd51 1 0.78831700 0.89415900 0.86336300 1.0
Cd Cd52 1 0.89415900 0.10584100 0.36336300 1.0
Cd Cd53 1 0.21168300 0.10584100 0.36336300 1.0
Ru Ru54 1 0.51728300 0.03456600 0.70972500 1.0
Ru Ru55 1 0.51728300 0.48271700 0.70972500 1.0
Ru Ru56 1 0.48271700 0.96543400 0.20972500 1.0
Ru Ru57 1 0.96543400 0.48271700 0.70972500 1.0
Ru Ru58 1 0.48271700 0.51728300 0.20972500 1.0
Ru Ru59 1 0.03456600 0.51728300 0.20972500 1.0
Ru Ru60 1 0.66666700 0.33333300 0.86758400 1.0
Ru Ru61 1 0.33333300 0.66666700 0.36758400 1.0
Ru Ru62 1 0.14669700 0.29339300 0.56221900 1.0
Ru Ru63 1 0.14669700 0.85330300 0.56221900 1.0
Ru Ru64 1 0.85330300 0.70660700 0.06221900 1.0
Ru Ru65 1 0.70660700 0.85330300 0.56221900 1.0
Ru Ru66 1 0.85330300 0.14669700 0.06221900 1.0
Ru Ru67 1 0.29339300 0.14669700 0.06221900 1.0
