基础信息
化学式
Pr3GaI3
MP-ID
mp-3304145
元素数
3
位点数
28
密度
5.7396
g/cm³
体积
1,010.47
ų
晶胞参数 a
10.9492
Å
晶胞参数 b
10.9492
Å
晶胞参数 c
10.9492
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
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 |
|---|---|---|---|
| 9.89 | 8.9400 | 6.7 | (0,1,0) |
| 9.89 | 8.9400 | 3.4 | (1,-1,0) |
| 17.18 | 5.1615 | 5.6 | (2,0,-1) |
| 22.24 | 3.9981 | 1.1 | (2,1,-1) |
| 26.38 | 3.3790 | 12.7 | (1,0,-3) |
| 26.38 | 3.3790 | 10.8 | (3,0,-1) |
| 28.23 | 3.1608 | 100.0 | (2,2,-2) |
| 29.99 | 2.9800 | 1.2 | (3,1,-2) |
| 33.24 | 2.6955 | 14.1 | (4,-1,-1) |
| 36.23 | 2.4795 | 2.4 | (4,0,-1) |
| 40.36 | 2.2350 | 72.0 | (4,0,0) |
| 44.16 | 2.0510 | 1.6 | (4,2,-3) |
| 48.86 | 1.8641 | 2.9 | (5,1,-2) |
| 49.98 | 1.8249 | 6.1 | (2,2,-6) |
| 49.98 | 1.8249 | 18.3 | (6,-2,-2) |
| 53.24 | 1.7205 | 4.5 | (1,1,-6) |
| 53.24 | 1.7205 | 7.3 | (6,-1,-4) |
| 57.39 | 1.6057 | 9.5 | (1,0,-6) |
| 58.39 | 1.5804 | 10.8 | (4,4,-4) |
| 65.17 | 1.4315 | 1.9 | (7,-2,-5) |
| 66.10 | 1.4135 | 18.6 | (2,6,-2) |
| 66.10 | 1.4135 | 9.3 | (6,2,-6) |
| 68.87 | 1.3633 | 3.4 | (1,0,-7) |
| 72.48 | 1.3040 | 3.2 | (5,4,-2) |
能量属性
形成能/原子
-1.30700
eV/atom
能量/原子
-26.06853
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-26.0685
eV/atom
体积/原子
36.09
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
0.0021
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
Pr · 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
0.435
家族
Pr-rich Multi-Component
基质元素
Pr · 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-3304145
参考引用
The crystal structure and related material properties of Pr3GaI3 were obtained from the Materials Project database (MP-ID: mp-3304145, 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_Pr3GaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.94918336
_cell_length_b 10.94918413
_cell_length_c 10.94918455
_cell_angle_alpha 109.47121958
_cell_angle_beta 109.47122100
_cell_angle_gamma 109.47122143
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3GaI3
_chemical_formula_sum 'Pr12 Ga4 I12'
_cell_volume 1010.46987900
_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
Pr Pr0 1 0.02918719 0.26459460 0.01459460 1.0
Pr Pr1 1 0.75000000 0.01459460 0.48540540 1.0
Pr Pr2 1 0.26459460 0.75000000 0.23540540 1.0
Pr Pr3 1 0.48540540 0.75000000 0.01459460 1.0
Pr Pr4 1 0.75000000 0.23540540 0.26459460 1.0
Pr Pr5 1 0.01459460 0.48540540 0.75000000 1.0
Pr Pr6 1 0.23540540 0.26459460 0.75000000 1.0
Pr Pr7 1 0.48540540 0.23540540 0.47081281 1.0
Pr Pr8 1 0.47081281 0.48540540 0.23540540 1.0
Pr Pr9 1 0.26459460 0.01459460 0.02918719 1.0
Pr Pr10 1 0.01459460 0.02918719 0.26459460 1.0
Pr Pr11 1 0.23540540 0.47081281 0.48540540 1.0
Ga Ga12 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga13 1 0.25000000 0.50000000 0.00000000 1.0
Ga Ga14 1 0.25000000 0.25000000 0.25000000 1.0
Ga Ga15 1 0.00000000 0.25000000 0.50000000 1.0
I I16 1 0.75779093 0.74220907 0.25000000 1.0
I I17 1 0.99220907 0.50779093 0.25000000 1.0
I I18 1 0.25000000 0.75779093 0.74220907 1.0
I I19 1 0.75779093 0.51558285 0.50779093 1.0
I I20 1 0.50779093 0.25000000 0.99220907 1.0
I I21 1 0.74220907 0.99220907 0.98441715 1.0
I I22 1 0.99220907 0.98441715 0.74220907 1.0
I I23 1 0.51558285 0.50779093 0.75779093 1.0
I I24 1 0.25000000 0.99220907 0.50779093 1.0
I I25 1 0.74220907 0.25000000 0.75779093 1.0
I I26 1 0.50779093 0.75779093 0.51558285 1.0
I I27 1 0.98441715 0.74220907 0.99220907 1.0
