Be17Ru3
传统材料 TRA 弹性数据 ELAMP-ID: mp-30443 · 空间群: Im-3 (#204)
基础信息
化学式
Be17Ru3
MP-ID
mp-30443
元素数
2
位点数
80
密度
4.2347
g/cm³
体积
715.89
ų
晶胞参数 a
9.7609
Å
晶胞参数 b
9.7609
Å
晶胞参数 c
9.7609
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
Im-3
点群
m-3
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 |
|---|---|---|---|
| 11.10 | 7.9697 | 5.6 | (1,0,-1) |
| 15.73 | 5.6355 | 18.6 | (1,1,-1) |
| 19.29 | 4.6013 | 7.8 | (2,-1,-1) |
| 22.31 | 3.9849 | 8.9 | (0,2,-2) |
| 22.31 | 3.9849 | 44.7 | (2,0,0) |
| 24.98 | 3.5642 | 62.1 | (2,1,-2) |
| 24.98 | 3.5642 | 62.1 | (2,-1,1) |
| 27.41 | 3.2536 | 31.4 | (1,1,-3) |
| 27.41 | 3.2536 | 31.4 | (1,1,1) |
| 29.66 | 3.0123 | 3.2 | (1,2,-3) |
| 29.66 | 3.0123 | 100.0 | (3,0,-2) |
| 31.76 | 2.8177 | 19.0 | (2,2,-2) |
| 33.74 | 2.6566 | 2.1 | (3,1,-2) |
| 33.74 | 2.6566 | 10.6 | (3,-2,1) |
| 35.62 | 2.5203 | 14.9 | (3,1,-3) |
| 37.43 | 2.4030 | 10.7 | (4,-1,-2) |
| 39.16 | 2.3007 | 2.3 | (2,2,-4) |
| 40.82 | 2.2104 | 7.1 | (3,2,-3) |
| 40.82 | 2.2104 | 6.0 | (1,0,3) |
| 44.00 | 2.0578 | 15.2 | (3,2,-4) |
| 44.00 | 2.0578 | 3.0 | (3,-4,-1) |
| 47.01 | 1.9329 | 39.2 | (4,1,-4) |
| 47.01 | 1.9329 | 67.0 | (2,2,1) |
| 48.46 | 1.8785 | 15.3 | (3,3,-3) |
能量属性
形成能/原子
-0.27795
eV/atom
能量/原子
-4.84761
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-4.8476
eV/atom
体积/原子
8.95
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
Yes
总磁矩
0.5977
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000830
μB/ų
弹性属性
KVRH
151.947
GPa
GVRH
117.848
GPa
杨氏模量 E
280.918
GPa
泊松比 ν
0.192
Pugh 比 K/G
1.289
维氏硬度估算
21.189
GPa
韧性
Ductile
各向异性
0.000
拉梅 λ
73.382
GPa
特征分析
组成概览
元素组成（原子分数）
组成信息
主元 / 基质元素
Be · 0.850
元素家族
N/A
溶质分数
0.150
间隙分数
0.000
传统材料特征
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.706
家族
Binary Alloy
基质元素
Be · 0.850
弹性数据特征
弹性模量对比 (GPa)
弹性特征
弹性各向异性 AU
0.0000
均匀泊松比 ν
0.1920
Debye 温度
834.2
K
声速
5,818.8
m/s
均匀度
0.1920
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-30443
参考引用
The crystal structure and related material properties of Be17Ru3 were obtained from the Materials Project database (MP-ID: mp-30443, 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_Be17Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76088474
_cell_length_b 9.76088556
_cell_length_c 9.76088582
_cell_angle_alpha 109.47123028
_cell_angle_beta 109.47122085
_cell_angle_gamma 109.47121162
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be17Ru3
_chemical_formula_sum 'Be68 Ru12'
_cell_volume 715.88908738
_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
Be Be0 1 0.00000000 0.40266318 0.40266318 1.0
Be Be1 1 0.59733682 0.59733682 0.00000000 1.0
Be Be2 1 0.59733682 0.00000000 0.59733682 1.0
Be Be3 1 0.40266318 0.40266318 -0.00000000 1.0
Be Be4 1 0.40266318 -0.00000000 0.40266318 1.0
Be Be5 1 -0.00000000 0.59733682 0.59733682 1.0
Be Be6 1 0.50000000 0.69365853 0.19365853 1.0
Be Be7 1 0.30634147 0.80634147 0.50000000 1.0
Be Be8 1 0.80634147 0.50000000 0.30634147 1.0
Be Be9 1 0.69365853 0.19365853 0.50000000 1.0
Be Be10 1 0.19365853 0.50000000 0.69365853 1.0
Be Be11 1 0.50000000 0.30634147 0.80634147 1.0
Be Be12 1 0.33111309 0.33111309 0.33111209 1.0
Be Be13 1 0.00000000 0.66888691 -0.00000000 1.0
Be Be14 1 -0.00000000 -0.00000000 0.66888791 1.0
Be Be15 1 0.66888691 0.00000000 0.00000000 1.0
Be Be16 1 0.66888691 0.66888691 0.66888791 1.0
Be Be17 1 -0.00000000 0.33111309 0.00000000 1.0
Be Be18 1 0.00000000 0.00000000 0.33111209 1.0
Be Be19 1 0.33111309 -0.00000000 -0.00000000 1.0
Be Be20 1 0.32381643 0.09337525 0.23044218 1.0
Be Be21 1 0.09337525 0.76955782 0.86293208 1.0
Be Be22 1 0.23044218 0.13706692 0.90662475 1.0
Be Be23 1 0.90662475 0.76955782 0.67618357 1.0
Be Be24 1 0.76955782 0.86293308 0.09337525 1.0
Be Be25 1 0.90662475 0.23044218 0.13706692 1.0
Be Be26 1 0.76955782 0.67618357 0.90662475 1.0
Be Be27 1 0.23044218 0.32381643 0.09337525 1.0
Be Be28 1 0.09337525 0.23044218 0.32381643 1.0
Be Be29 1 0.86293308 0.09337525 0.76955782 1.0
Be Be30 1 0.13706692 0.90662475 0.23044218 1.0
Be Be31 1 0.67618357 0.90662475 0.76955782 1.0
Be Be32 1 0.75310759 0.34835092 0.40475666 1.0
Be Be33 1 0.34835092 0.59524334 0.94359426 1.0
Be Be34 1 0.40475666 0.05640574 0.65164908 1.0
Be Be35 1 0.65164908 0.59524334 0.24689241 1.0
Be Be36 1 0.59524334 0.94359426 0.34835092 1.0
Be Be37 1 0.65164908 0.40475666 0.05640574 1.0
Be Be38 1 0.59524334 0.24689241 0.65164908 1.0
Be Be39 1 0.40475666 0.75310759 0.34835092 1.0
Be Be40 1 0.34835092 0.40475666 0.75310759 1.0
Be Be41 1 0.94359426 0.34835092 0.59524334 1.0
Be Be42 1 0.05640574 0.65164908 0.40475666 1.0
Be Be43 1 0.24689241 0.65164908 0.59524334 1.0
Be Be44 1 0.45548778 0.54274199 0.31561622 1.0
Be Be45 1 0.13987056 0.68438378 0.22712578 1.0
Be Be46 1 0.91274679 0.77287422 0.45725801 1.0
Be Be47 1 0.86012944 0.08725421 0.54451222 1.0
Be Be48 1 0.68438378 0.22712578 0.13987156 1.0
Be Be49 1 0.45725801 0.91274579 0.77287422 1.0
Be Be50 1 0.08725321 0.54451222 0.86012844 1.0
Be Be51 1 0.31561622 0.45548778 0.54274199 1.0
Be Be52 1 0.54274199 0.31561622 0.45548778 1.0
Be Be53 1 0.22712578 0.13987056 0.68438378 1.0
Be Be54 1 0.77287422 0.45725801 0.91274679 1.0
Be Be55 1 0.54451222 0.86012944 0.08725321 1.0
Be Be56 1 0.54451222 0.45725801 0.68438378 1.0
Be Be57 1 0.86012944 0.31561622 0.77287422 1.0
Be Be58 1 0.08725321 0.22712578 0.54274199 1.0
Be Be59 1 0.13987056 0.91274579 0.45548778 1.0
Be Be60 1 0.31561622 0.77287422 0.86012844 1.0
Be Be61 1 0.54274199 0.08725421 0.22712578 1.0
Be Be62 1 0.91274679 0.45548778 0.13987156 1.0
Be Be63 1 0.68438378 0.54451222 0.45725801 1.0
Be Be64 1 0.45725801 0.68438378 0.54451222 1.0
Be Be65 1 0.77287422 0.86012944 0.31561622 1.0
Be Be66 1 0.22712578 0.54274199 0.08725321 1.0
Be Be67 1 0.45548778 0.13987056 0.91274679 1.0
Ru Ru68 1 0.49002108 0.30160714 0.18841294 1.0
Ru Ru69 1 0.30160714 0.81158706 0.11319421 1.0
Ru Ru70 1 0.18841294 0.88680579 0.69839286 1.0
Ru Ru71 1 0.69839286 0.81158706 0.50997892 1.0
Ru Ru72 1 0.81158706 0.11319421 0.30160714 1.0
Ru Ru73 1 0.69839286 0.18841294 0.88680579 1.0
Ru Ru74 1 0.81158706 0.50997892 0.69839286 1.0
Ru Ru75 1 0.18841294 0.49002108 0.30160714 1.0
Ru Ru76 1 0.30160714 0.18841294 0.49002108 1.0
Ru Ru77 1 0.11319421 0.30160714 0.81158706 1.0
Ru Ru78 1 0.88680579 0.69839286 0.18841294 1.0
Ru Ru79 1 0.50997892 0.69839286 0.81158706 1.0
