基础信息
化学式
Yb5(SnAs3)2
MP-ID
mp-3289853
元素数
3
位点数
26
密度
7.9914
g/cm³
体积
645.04
ų
晶胞参数 a
4.1006
Å
晶胞参数 b
11.7293
Å
晶胞参数 c
13.4113
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pbam
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
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 |
|---|---|---|---|
| 13.20 | 6.7056 | 4.6 | (0,0,2) |
| 16.50 | 5.3734 | 9.7 | (0,2,1) |
| 20.11 | 4.4145 | 3.4 | (0,2,2) |
| 21.67 | 4.1006 | 32.1 | (1,0,0) |
| 23.70 | 3.7535 | 1.1 | (0,3,1) |
| 25.05 | 3.5553 | 38.1 | (0,2,3) |
| 25.46 | 3.4983 | 10.4 | (1,0,2) |
| 26.39 | 3.3776 | 4.4 | (0,3,2) |
| 26.52 | 3.3606 | 23.6 | (1,2,0) |
| 26.59 | 3.3528 | 1.2 | (0,0,4) |
| 26.59 | 3.3524 | 39.5 | (1,1,2) |
| 27.67 | 3.2237 | 14.3 | (0,1,4) |
| 29.74 | 3.0044 | 15.5 | (1,2,2) |
| 30.37 | 2.9430 | 30.8 | (0,3,3) |
| 30.48 | 2.9323 | 25.9 | (0,4,0) |
| 30.55 | 2.9263 | 2.1 | (1,1,3) |
| 30.72 | 2.9107 | 12.4 | (0,2,4) |
| 31.22 | 2.8647 | 2.5 | (0,4,1) |
| 32.33 | 2.7687 | 98.6 | (1,3,1) |
| 33.35 | 2.6867 | 16.2 | (0,4,2) |
| 33.36 | 2.6862 | 100.0 | (1,2,3) |
| 34.30 | 2.6148 | 21.0 | (0,1,5) |
| 34.40 | 2.6071 | 2.0 | (1,3,2) |
| 34.56 | 2.5956 | 95.7 | (1,0,4) |
能量属性
形成能/原子
-0.80617
eV/atom
能量/原子
-25.45113
eV/atom
凸包距离
0.5607
eV/atom
未修正能量
-25.4511
eV/atom
体积/原子
24.81
ų
c/a 比
3.2706
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
2.0281
μB
磁有序
FM
磁性位点数
10
磁化强度/体积
0.003140
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
As · 0.462
元素家族
N/A
溶质分数
0.538
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.247
家族
As-rich Multi-Component
基质元素
As · 0.462
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-3289853
参考引用
The crystal structure and related material properties of Yb5(SnAs3)2 were obtained from the Materials Project database (MP-ID: mp-3289853, 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_Yb5(SnAs3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10057915
_cell_length_b 11.72932475
_cell_length_c 13.41126041
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb5(SnAs3)2
_chemical_formula_sum 'Yb10 Sn4 As12'
_cell_volume 645.04172022
_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
Yb Yb0 1 0.00000000 0.62661050 0.74065461 1.0
Yb Yb1 1 0.00000000 0.37338950 0.25934539 1.0
Yb Yb2 1 0.00000000 0.12661050 0.75934539 1.0
Yb Yb3 1 0.00000000 0.87338950 0.24065461 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.00000000 0.87203013 0.56362022 1.0
Yb Yb7 1 0.00000000 0.12796987 0.43637978 1.0
Yb Yb8 1 0.00000000 0.37203013 0.93637978 1.0
Yb Yb9 1 0.00000000 0.62796987 0.06362022 1.0
Sn Sn10 1 0.50000000 0.28848708 0.60817803 1.0
Sn Sn11 1 0.50000000 0.21151292 0.10817803 1.0
Sn Sn12 1 0.50000000 0.78848708 0.89182197 1.0
Sn Sn13 1 0.50000000 0.71151292 0.39182197 1.0
As As14 1 0.00000000 0.37781633 0.70391229 1.0
As As15 1 0.00000000 0.12218367 0.20391229 1.0
As As16 1 0.00000000 0.87781633 0.79608771 1.0
As As17 1 0.00000000 0.62218367 0.29608771 1.0
As As18 1 0.50000000 0.83099546 0.08214157 1.0
As As19 1 0.50000000 0.16900454 0.91785843 1.0
As As20 1 0.50000000 0.33099546 0.41785843 1.0
As As21 1 0.50000000 0.66900454 0.58214157 1.0
As As22 1 0.50000000 0.56840895 0.88944900 1.0
As As23 1 0.50000000 0.43159105 0.11055100 1.0
As As24 1 0.50000000 0.06840895 0.61055100 1.0
As As25 1 0.50000000 0.93159105 0.38944900 1.0
