基础信息
化学式
Pr3AsBr3
MP-ID
mp-1209432
元素数
3
位点数
28
密度
5.5954
g/cm³
体积
875.29
ų
晶胞参数 a
10.4375
Å
晶胞参数 b
10.4373
Å
晶胞参数 c
10.4372
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 |
|---|---|---|---|
| 10.38 | 8.5223 | 13.8 | (1,0,0) |
| 10.38 | 8.5221 | 27.5 | (0,1,0) |
| 10.38 | 8.5221 | 13.8 | (0,0,1) |
| 10.38 | 8.5221 | 13.8 | (1,0,-1) |
| 10.38 | 8.5219 | 13.8 | (0,1,-1) |
| 18.03 | 4.9203 | 1.3 | (1,1,0) |
| 18.03 | 4.9203 | 2.6 | (2,-1,0) |
| 18.03 | 4.9203 | 1.3 | (2,0,-1) |
| 18.03 | 4.9203 | 1.3 | (0,1,1) |
| 18.03 | 4.9203 | 1.3 | (2,-1,-1) |
| 18.03 | 4.9202 | 1.3 | (1,-2,0) |
| 18.03 | 4.9202 | 1.3 | (1,0,-2) |
| 18.03 | 4.9202 | 1.3 | (1,-2,1) |
| 18.03 | 4.9202 | 1.3 | (0,2,-1) |
| 18.03 | 4.9201 | 1.3 | (0,1,-2) |
| 18.03 | 4.9201 | 1.3 | (1,1,-2) |
| 23.34 | 3.8112 | 1.1 | (2,-1,1) |
| 23.34 | 3.8112 | 1.1 | (2,1,-1) |
| 23.34 | 3.8112 | 1.1 | (1,-2,-1) |
| 23.34 | 3.8112 | 1.1 | (2,-2,-1) |
| 23.34 | 3.8112 | 1.1 | (2,-2,1) |
| 23.34 | 3.8112 | 2.1 | (1,2,-1) |
| 23.34 | 3.8112 | 1.1 | (2,-1,-2) |
| 23.34 | 3.8112 | 1.1 | (1,-1,2) |
能量属性
形成能/原子
-1.83583
eV/atom
能量/原子
-5.25974
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-22.2384
eV/atom
体积/原子
31.26
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
0.0000
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
0.415
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-1209432
参考引用
The crystal structure and related material properties of Pr3AsBr3 were obtained from the Materials Project database (MP-ID: mp-1209432, 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_Pr3AsBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.43752170
_cell_length_b 10.43726403
_cell_length_c 10.43717862
_cell_angle_alpha 109.46982178
_cell_angle_beta 109.47101650
_cell_angle_gamma 109.47151551
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3AsBr3
_chemical_formula_sum 'Pr12 As4 Br12'
_cell_volume 875.29066613
_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 0.47816393 0.48908097 0.23908148 1.0
Pr Pr1 1 0.75001798 0.23910091 0.26091676 1.0
Pr Pr2 1 0.75002853 0.01090939 0.48912934 1.0
Pr Pr3 1 0.23907509 0.47815396 0.48909761 1.0
Pr Pr4 1 0.26089349 0.74999240 0.23909726 1.0
Pr Pr5 1 0.02181645 0.26089834 0.01090152 1.0
Pr Pr6 1 0.01090908 0.02184396 0.26092825 1.0
Pr Pr7 1 0.48910620 0.74998631 0.01086308 1.0
Pr Pr8 1 0.48909158 0.23909753 0.47817601 1.0
Pr Pr9 1 0.01089026 0.48908687 0.74998263 1.0
Pr Pr10 1 0.26090916 0.01091382 0.02182716 1.0
Pr Pr11 1 0.23908165 0.26089802 0.74998008 1.0
As As12 1 0.24998318 0.24999654 0.25000475 1.0
As As13 1 0.50003784 0.99997452 0.25000593 1.0
As As14 1 0.99997509 0.24999236 0.50001387 1.0
As As15 1 0.24998890 0.50000845 0.99996488 1.0
Br Br16 1 0.24997871 0.75589394 0.74410099 1.0
Br Br17 1 0.51178370 0.50583863 0.75587559 1.0
Br Br18 1 0.98819633 0.74413640 0.99416651 1.0
Br Br19 1 0.74410120 0.25001513 0.75589050 1.0
Br Br20 1 0.99415374 0.98820061 0.74409579 1.0
Br Br21 1 0.25002010 0.99411639 0.50588772 1.0
Br Br22 1 0.75590311 0.51179133 0.50586049 1.0
Br Br23 1 0.50588991 0.24999349 0.99410037 1.0
Br Br24 1 0.75592400 0.74414967 0.25001964 1.0
Br Br25 1 0.74410723 0.99413407 0.98822554 1.0
Br Br26 1 0.99412276 0.50589118 0.25001857 1.0
Br Br27 1 0.50584879 0.75590580 0.51178566 1.0
