基础信息
化学式
Yb3AsI3
MP-ID
mp-3283576
元素数
3
位点数
28
密度
6.9091
g/cm³
体积
937.09
ų
晶胞参数 a
10.6775
Å
晶胞参数 b
10.6775
Å
晶胞参数 c
10.6775
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
No
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 |
|---|---|---|---|
| 10.15 | 8.7181 | 27.0 | (1,0,0) |
| 17.62 | 5.0334 | 1.7 | (1,1,0) |
| 17.62 | 5.0334 | 8.3 | (2,0,-1) |
| 22.81 | 3.8989 | 1.4 | (2,1,-1) |
| 27.06 | 3.2951 | 31.0 | (2,1,0) |
| 28.97 | 3.0823 | 46.3 | (2,2,-2) |
| 28.97 | 3.0823 | 92.6 | (2,-2,2) |
| 30.77 | 2.9060 | 3.3 | (2,2,-1) |
| 34.11 | 2.6286 | 17.0 | (2,1,1) |
| 37.18 | 2.4180 | 6.8 | (3,2,-2) |
| 41.43 | 2.1795 | 100.0 | (4,0,0) |
| 42.77 | 2.1145 | 1.7 | (5,-1,-2) |
| 45.34 | 2.0001 | 2.3 | (5,-2,-3) |
| 47.81 | 1.9025 | 4.6 | (4,1,0) |
| 50.19 | 1.8179 | 1.3 | (4,2,-1) |
| 50.19 | 1.8179 | 2.6 | (4,-1,2) |
| 51.34 | 1.7796 | 33.9 | (2,2,2) |
| 52.48 | 1.7436 | 3.8 | (3,2,1) |
| 54.71 | 1.6778 | 13.6 | (4,3,-2) |
| 58.99 | 1.5658 | 10.2 | (6,1,-3) |
| 60.03 | 1.5412 | 5.0 | (4,4,-4) |
| 60.03 | 1.5412 | 10.0 | (4,-4,4) |
| 61.06 | 1.5176 | 2.0 | (4,4,-3) |
| 67.04 | 1.3960 | 2.3 | (5,2,0) |
能量属性
形成能/原子
-1.22711
eV/atom
能量/原子
-29.50878
eV/atom
凸包距离
0.1036
eV/atom
未修正能量
-29.5088
eV/atom
体积/原子
33.47
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
0.0027
μB
磁有序
NM
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
Yb · 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
0.346
家族
Yb-rich Multi-Component
基质元素
Yb · 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-3283576
参考引用
The crystal structure and related material properties of Yb3AsI3 were obtained from the Materials Project database (MP-ID: mp-3283576, 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_Yb3AsI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.67746745
_cell_length_b 10.67746759
_cell_length_c 10.67746746
_cell_angle_alpha 109.47122224
_cell_angle_beta 109.47122249
_cell_angle_gamma 109.47121593
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3AsI3
_chemical_formula_sum 'Yb12 As4 I12'
_cell_volume 937.09342474
_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
Yb Yb0 1 0.46970717 0.48485359 0.23485359 1.0
Yb Yb1 1 0.75000000 0.23485359 0.26514641 1.0
Yb Yb2 1 0.75000000 0.01514641 0.48485359 1.0
Yb Yb3 1 0.23485359 0.46970717 0.48485359 1.0
Yb Yb4 1 0.26514641 0.75000000 0.23485359 1.0
Yb Yb5 1 0.03029283 0.26514641 0.01514641 1.0
Yb Yb6 1 0.01514641 0.03029283 0.26514641 1.0
Yb Yb7 1 0.48485359 0.75000000 0.01514641 1.0
Yb Yb8 1 0.48485359 0.23485359 0.46970717 1.0
Yb Yb9 1 0.01514641 0.48485359 0.75000000 1.0
Yb Yb10 1 0.26514641 0.01514641 0.03029283 1.0
Yb Yb11 1 0.23485359 0.26514641 0.75000000 1.0
As As12 1 0.25000000 0.25000000 0.25000000 1.0
As As13 1 0.50000000 0.00000000 0.25000000 1.0
As As14 1 0.00000000 0.25000000 0.50000000 1.0
As As15 1 0.25000000 0.50000000 0.00000000 1.0
I I16 1 0.25000000 0.75249464 0.74750536 1.0
I I17 1 0.50498728 0.50249464 0.75249464 1.0
I I18 1 0.99501272 0.74750536 0.99750536 1.0
I I19 1 0.74750536 0.25000000 0.75249464 1.0
I I20 1 0.99750536 0.99501272 0.74750536 1.0
I I21 1 0.25000000 0.99750536 0.50249464 1.0
I I22 1 0.75249464 0.50498728 0.50249464 1.0
I I23 1 0.50249464 0.25000000 0.99750536 1.0
I I24 1 0.75249464 0.74750536 0.25000000 1.0
I I25 1 0.74750536 0.99750536 0.99501272 1.0
I I26 1 0.99750536 0.50249464 0.25000000 1.0
I I27 1 0.50249464 0.75249464 0.50498728 1.0
