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La6CuCl5

Alexandria ALEX

Alex-ID: agm006123798 · 空间群: C2/m (#12)

基础信息

化学式
La6CuCl5
Alex-ID
agm006123798
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
314.60
ų
晶胞参数 a
8.0000
Å
晶胞参数 b
6.8629
Å
晶胞参数 c
6.8939
Å
α 角
60.15
°
β 角
81.82
°
γ 角
73.40
°

组成

元素组成(原子分数)
组成信息
化学式
La6CuCl5
Cl
5.00 · 41.7%
Cu
1.00 · 8.3%
La
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0448
eV/atom
形成能
-1.5697
eV/atom
校正后总能量
-58.8298
eV
原始总能量
-58.8298
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0212
eV
费米能级态密度
6.0631
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_54_spg12

分解产物

La2Cl5 La4CuCl3 La

计算时间

2023-08-24 18:49:01.069533

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: agm006123798).

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 agm006123798
data_agm006123798
_cell_length_a     7.99996
_cell_length_b     6.86292
_cell_length_c     6.89394
_cell_angle_alpha  60.14874
_cell_angle_beta   81.82487
_cell_angle_gamma  73.40023
_cell_volume       314.59779
_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
  Cl1 Cl 0.50000 0.15653 0.68694 1.00000
  Cl2 Cl 0.00000 0.33166 0.33668 1.00000
  Cl3 Cl 0.50000 0.50000 0.00000 1.00000
  Cl4 Cl 1.00000 0.66834 0.66332 1.00000
  Cl5 Cl 0.50000 0.84347 0.31306 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  La1 La 0.76724 0.07754 0.33734 1.00000
  La2 La 0.23276 0.58512 0.33734 1.00000
  La3 La 0.22782 0.26268 0.00000 1.00000
  La4 La 0.77218 0.73732 1.00000 1.00000
  La5 La 0.76724 0.41488 0.66266 1.00000
  La6 La 0.23276 0.92246 0.66266 1.00000
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