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LaCl3

Alexandria ALEX

Alex-ID: agm005495938 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
LaCl3
Alex-ID
agm005495938
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
180.86
ų
晶胞参数 a
9.3376
Å
晶胞参数 b
9.3376
Å
晶胞参数 c
9.3376
Å
α 角
151.85
°
β 角
151.85
°
γ 角
40.23
°

组成

元素组成（原子分数）
组成信息
化学式
LaCl3
La
2.00 · 25.0%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.4241
eV/atom
形成能
-2.4300
eV/atom
校正后总能量
-36.8178
eV
原始总能量
-36.8178
eV

电子结构

间接带隙
1.7198
eV
直接带隙
1.7307
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_6_spg139

分解产物

LaCl3

计算时间

2023-03-18 17:37:05.313856

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005495938).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005495938
data_agm005495938
_cell_length_a     9.33758
_cell_length_b     9.33758
_cell_length_c     9.33758
_cell_angle_alpha  151.84952
_cell_angle_beta   151.84952
_cell_angle_gamma  40.23309
_cell_volume       180.85863
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.37141 0.37141 0.00000 1.00000
  La2 La 0.62859 0.62859 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
  Cl3 Cl 0.75000 0.25000 0.50000 1.00000
  Cl4 Cl 0.25000 0.75000 0.50000 1.00000
  Cl5 Cl 0.12797 0.12797 0.00000 1.00000
  Cl6 Cl 0.87203 0.87203 0.00000 1.00000
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