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La6Si2HCl3

Alexandria ALEX

Alex-ID: agm004627768 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La6Si2HCl3
Alex-ID
agm004627768
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
318.62
ų
晶胞参数 a
7.3108
Å
晶胞参数 b
7.3108
Å
晶胞参数 c
7.3033
Å
α 角
99.76
°
β 角
99.76
°
γ 角
119.85
°

组成

元素组成（原子分数）
组成信息
化学式
La6Si2HCl3
La
6.00 · 50.0%
Si
2.00 · 16.7%
H
1.00 · 8.3%
Cl
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0825
eV/atom
形成能
-1.2864
eV/atom
校正后总能量
-62.8490
eV
原始总能量
-62.8490
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0396
eV
费米能级态密度
9.1134
总磁矩
0.0054
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

LaH2 La5Si3 La3SiCl3 La

计算时间

2022-06-27 12:29:32.285824

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: agm004627768).

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 agm004627768
data_agm004627768
_cell_length_a     7.31075
_cell_length_b     7.31075
_cell_length_c     7.30330
_cell_angle_alpha  99.75583
_cell_angle_beta   99.75583
_cell_angle_gamma  119.84764
_cell_volume       318.62183
_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 0.92246 0.59141 0.76568 1.00000
  La2 La 0.74941 0.74941 0.24373 1.00000
  La3 La 0.07754 0.40859 0.23432 1.00000
  La4 La 0.59141 0.92246 0.76568 1.00000
  La5 La 0.25059 0.25059 0.75627 1.00000
  La6 La 0.40859 0.07754 0.23432 1.00000
  Si1 Si 0.33506 0.66494 0.00000 1.00000
  Si2 Si 0.66494 0.33506 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17625 0.82375 0.50000 1.00000
  Cl2 Cl 0.82375 0.17625 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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