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Ce6AlSi2

Alexandria ALEX

Alex-ID: agm005696375 · 空间群: Immm (#71)

基础信息

化学式
Ce6AlSi2
Alex-ID
agm005696375
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
457.78
ų
晶胞参数 a
8.4176
Å
晶胞参数 b
8.4176
Å
晶胞参数 c
8.4176
Å
α 角
106.27
°
β 角
109.69
°
γ 角
112.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ce6AlSi2
Ce
12.00 · 66.7%
Al
2.00 · 11.1%
Si
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0821
eV/atom
形成能
-0.3212
eV/atom
校正后总能量
-106.1719
eV
原始总能量
-106.1719
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
52.7507
总磁矩
8.9003
μB

其他信息

原型 ID

AB2C6_1596_spg71

分解产物

CeAl2 Ce5Si3 Ce

计算时间

2023-07-06 12:21:07.775744

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: agm005696375).

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 agm005696375
data_agm005696375
_cell_length_a     8.41764
_cell_length_b     8.41764
_cell_length_c     8.41764
_cell_angle_alpha  106.27068
_cell_angle_beta   109.68566
_cell_angle_gamma  112.51745
_cell_volume       457.78005
_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
  Ce1 Ce 0.53460 0.72806 0.80655 1.00000
  Ce2 Ce 0.46540 0.27194 0.19345 1.00000
  Ce3 Ce 0.07849 0.27194 0.80655 1.00000
  Ce4 Ce 0.92151 0.72806 0.19345 1.00000
  Ce5 Ce 0.78986 0.74365 0.53352 1.00000
  Ce6 Ce 0.21014 0.25635 0.46648 1.00000
  Ce7 Ce 0.21014 0.74365 0.95379 1.00000
  Ce8 Ce 0.78986 0.25635 0.04621 1.00000
  Ce9 Ce 0.72398 0.40896 0.68498 1.00000
  Ce10 Ce 0.27602 0.59104 0.31502 1.00000
  Ce11 Ce 0.27602 0.96100 0.68498 1.00000
  Ce12 Ce 0.72398 0.03900 0.31502 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38355 0.88355 1.00000
  Si2 Si 0.50000 0.61645 0.11645 1.00000
  Si3 Si 0.62625 1.00000 0.62625 1.00000
  Si4 Si 0.37375 0.00000 0.37375 1.00000
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