基础信息
化学式
Yb3PI3
MP-ID
mp-3283466
元素数
3
位点数
28
密度
6.7927
g/cm³
体积
910.17
ų
晶胞参数 a
10.5742
Å
晶胞参数 b
10.5742
Å
晶胞参数 c
10.5742
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 |
|---|---|---|---|
| 10.25 | 8.6338 | 13.6 | (1,0,0) |
| 17.79 | 4.9847 | 12.2 | (1,1,0) |
| 25.27 | 3.5247 | 1.4 | (1,1,1) |
| 27.33 | 3.2633 | 36.0 | (2,1,0) |
| 29.26 | 3.0525 | 100.0 | (2,2,-2) |
| 31.08 | 2.8779 | 1.6 | (2,2,-1) |
| 34.45 | 2.6032 | 6.3 | (1,2,1) |
| 34.45 | 2.6032 | 12.7 | (2,1,1) |
| 37.56 | 2.3946 | 4.1 | (3,2,-2) |
| 41.85 | 2.1585 | 70.2 | (4,0,0) |
| 43.20 | 2.0940 | 2.1 | (4,1,-1) |
| 45.81 | 1.9807 | 3.2 | (5,0,-3) |
| 48.31 | 1.8841 | 1.8 | (4,1,0) |
| 48.31 | 1.8841 | 1.1 | (5,0,-1) |
| 50.71 | 1.8003 | 4.0 | (4,2,-1) |
| 51.88 | 1.7624 | 23.2 | (2,2,2) |
| 53.03 | 1.7268 | 1.4 | (4,-3,3) |
| 55.29 | 1.6616 | 14.0 | (4,3,-2) |
| 59.62 | 1.5507 | 3.5 | (4,-1,3) |
| 59.62 | 1.5507 | 8.4 | (6,-3,-4) |
| 60.68 | 1.5263 | 10.0 | (4,4,-4) |
| 65.79 | 1.4194 | 1.5 | (5,-2,3) |
| 67.78 | 1.3825 | 2.9 | (7,0,-2) |
| 68.77 | 1.3651 | 6.4 | (2,-2,-6) |
能量属性
形成能/原子
-1.28104
eV/atom
能量/原子
-28.74764
eV/atom
凸包距离
0.0054
eV/atom
未修正能量
-28.7476
eV/atom
体积/原子
32.51
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
0.0054
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000010
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
0.143
ROM 混合特征雷达
评级与分类
评级 Tier
C
评分
0.431
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-3283466
参考引用
The crystal structure and related material properties of Yb3PI3 were obtained from the Materials Project database (MP-ID: mp-3283466, 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_Yb3PI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57422644
_cell_length_b 10.57422709
_cell_length_c 10.57422653
_cell_angle_alpha 109.47121586
_cell_angle_beta 109.47121710
_cell_angle_gamma 109.47122554
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3PI3
_chemical_formula_sum 'Yb12 P4 I12'
_cell_volume 910.17305925
_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 0.75000000 0.23265022 0.26734978 1.0
Yb Yb1 1 0.23265022 0.26734978 0.75000000 1.0
Yb Yb2 1 0.46529845 0.48265022 0.23265022 1.0
Yb Yb3 1 0.26734978 0.01734978 0.03470155 1.0
Yb Yb4 1 0.23265022 0.46529845 0.48265022 1.0
Yb Yb5 1 0.01734978 0.03470155 0.26734978 1.0
Yb Yb6 1 0.01734978 0.48265022 0.75000000 1.0
Yb Yb7 1 0.48265022 0.23265022 0.46529845 1.0
Yb Yb8 1 0.75000000 0.01734978 0.48265022 1.0
Yb Yb9 1 0.03470155 0.26734978 0.01734978 1.0
Yb Yb10 1 0.48265022 0.75000000 0.01734978 1.0
Yb Yb11 1 0.26734978 0.75000000 0.23265022 1.0
P P12 1 0.50000000 0.00000000 0.25000000 1.0
P P13 1 0.25000000 0.50000000 0.00000000 1.0
P P14 1 0.00000000 0.25000000 0.50000000 1.0
P P15 1 0.25000000 0.25000000 0.25000000 1.0
I I16 1 0.99677899 0.99355897 0.74677899 1.0
I I17 1 0.99355897 0.74677899 0.99677899 1.0
I I18 1 0.25000000 0.99677899 0.50322101 1.0
I I19 1 0.74677899 0.99677899 0.99355897 1.0
I I20 1 0.50322101 0.25000000 0.99677899 1.0
I I21 1 0.74677899 0.25000000 0.75322101 1.0
I I22 1 0.50322101 0.75322101 0.50644103 1.0
I I23 1 0.99677899 0.50322101 0.25000000 1.0
I I24 1 0.50644103 0.50322101 0.75322101 1.0
I I25 1 0.25000000 0.75322101 0.74677899 1.0
I I26 1 0.75322101 0.50644103 0.50322101 1.0
I I27 1 0.75322101 0.74677899 0.25000000 1.0
