基础信息
化学式
La3AsCl3
MP-ID
mp-3325463
元素数
3
位点数
28
密度
4.6957
g/cm³
体积
845.88
ų
晶胞参数 a
10.3191
Å
晶胞参数 b
10.3191
Å
晶胞参数 c
10.3191
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 |
|---|---|---|---|
| 10.50 | 8.4255 | 90.0 | (1,0,0) |
| 18.24 | 4.8645 | 7.9 | (2,0,-1) |
| 23.61 | 3.7680 | 6.6 | (2,1,-1) |
| 23.61 | 3.7680 | 13.2 | (2,-1,-2) |
| 25.90 | 3.4397 | 38.9 | (3,-1,-1) |
| 28.02 | 3.1846 | 14.1 | (3,0,-1) |
| 30.00 | 2.9789 | 50.0 | (2,2,-2) |
| 30.00 | 2.9789 | 100.0 | (2,-2,2) |
| 31.86 | 2.8085 | 11.3 | (3,0,0) |
| 31.86 | 2.8085 | 4.9 | (3,-2,-2) |
| 35.33 | 2.5404 | 6.9 | (4,-1,-1) |
| 38.53 | 2.3368 | 10.9 | (4,0,-1) |
| 38.53 | 2.3368 | 11.7 | (4,-3,-1) |
| 42.94 | 2.1064 | 18.0 | (4,0,0) |
| 42.94 | 2.1064 | 90.1 | (4,0,-4) |
| 44.33 | 2.0435 | 8.0 | (4,1,-1) |
| 47.01 | 1.9330 | 1.8 | (5,0,-2) |
| 49.58 | 1.8386 | 4.2 | (5,0,-1) |
| 49.58 | 1.8386 | 6.9 | (4,0,-5) |
| 50.83 | 1.7963 | 10.0 | (5,1,-3) |
| 50.83 | 1.7963 | 10.0 | (5,-3,-3) |
| 52.06 | 1.7569 | 1.3 | (5,1,-2) |
| 53.26 | 1.7199 | 37.2 | (6,-2,-2) |
| 54.45 | 1.6851 | 3.3 | (5,0,0) |
能量属性
形成能/原子
-2.12463
eV/atom
能量/原子
-19.61022
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-19.6102
eV/atom
体积/原子
30.21
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
0.3872
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000460
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
La · 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
La-rich Multi-Component
基质元素
La · 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-3325463
参考引用
The crystal structure and related material properties of La3AsCl3 were obtained from the Materials Project database (MP-ID: mp-3325463, 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_La3AsCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31913038
_cell_length_b 10.31912940
_cell_length_c 10.31912955
_cell_angle_alpha 109.47122289
_cell_angle_beta 109.47122097
_cell_angle_gamma 109.47121666
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3AsCl3
_chemical_formula_sum 'La12 As4 Cl12'
_cell_volume 845.87723948
_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
La La0 1 0.25583477 0.00583477 0.01166755 1.0
La La1 1 0.01166755 0.25583477 0.00583477 1.0
La La2 1 0.49416523 0.75000000 0.00583477 1.0
La La3 1 0.75000000 0.24416523 0.25583477 1.0
La La4 1 0.00583477 0.01166755 0.25583477 1.0
La La5 1 0.00583477 0.49416523 0.75000000 1.0
La La6 1 0.24416523 0.25583477 0.75000000 1.0
La La7 1 0.25583477 0.75000000 0.24416523 1.0
La La8 1 0.24416523 0.48833245 0.49416523 1.0
La La9 1 0.48833245 0.49416523 0.24416523 1.0
La La10 1 0.75000000 0.00583477 0.49416523 1.0
La La11 1 0.49416523 0.24416523 0.48833245 1.0
As As12 1 0.00000000 0.25000000 0.50000000 1.0
As As13 1 0.25000000 0.50000000 0.00000000 1.0
As As14 1 0.50000000 0.00000000 0.25000000 1.0
As As15 1 0.25000000 0.25000000 0.25000000 1.0
Cl Cl16 1 0.75255430 0.74744570 0.25000000 1.0
Cl Cl17 1 0.50255430 0.25000000 0.99744570 1.0
Cl Cl18 1 0.25000000 0.99744570 0.50255430 1.0
Cl Cl19 1 0.50510861 0.50255430 0.75255430 1.0
Cl Cl20 1 0.99744570 0.99489139 0.74744570 1.0
Cl Cl21 1 0.74744570 0.99744570 0.99489139 1.0
Cl Cl22 1 0.50255430 0.75255430 0.50510861 1.0
Cl Cl23 1 0.75255430 0.50510861 0.50255430 1.0
Cl Cl24 1 0.99744570 0.50255430 0.25000000 1.0
Cl Cl25 1 0.99489139 0.74744570 0.99744570 1.0
Cl Cl26 1 0.25000000 0.75255430 0.74744570 1.0
Cl Cl27 1 0.74744570 0.25000000 0.75255430 1.0
