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Ce12CrSi4

Alexandria ALEX

Alex-ID: agm099385232 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Ce12CrSi4
Alex-ID
agm099385232
元素数
3
位点数
17
空间群
P4/mmm (#123)
晶系
tetragonal
体积
403.06
ų
晶胞参数 a
9.2370
Å
晶胞参数 b
9.2370
Å
晶胞参数 c
4.7240
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce12CrSi4
Ce
12.00 · 70.6%
Cr
1.00 · 5.9%
Si
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.1292
eV/atom
形成能
-0.2168
eV/atom
校正后总能量
-106.2070
eV
原始总能量
-106.2070
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
40.7300
总磁矩
6.4119
μB

其他信息

原型 ID

AB4C12_714_spg123

分解产物

Ce5Si3 Ce Cr

计算时间

2025-04-21 07:57:29

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: agm099385232).

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 agm099385232
data_agm099385232
_cell_length_a     9.23698
_cell_length_b     9.23698
_cell_length_c     4.72396
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.05661
_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 0.50000 0.22575 0.50000 1.00000
  Ce2 Ce 0.00000 0.24563 0.50000 1.00000
  Ce3 Ce 0.50000 0.77425 0.50000 1.00000
  Ce4 Ce 0.00000 0.75437 0.50000 1.00000
  Ce5 Ce 0.22575 0.50000 0.50000 1.00000
  Ce6 Ce 0.77425 0.50000 0.50000 1.00000
  Ce7 Ce 0.24563 0.00000 0.50000 1.00000
  Ce8 Ce 0.75437 0.00000 0.50000 1.00000
  Ce9 Ce 0.50000 0.50000 0.00000 1.00000
  Ce10 Ce 0.00000 0.50000 0.00000 1.00000
  Ce11 Ce 0.50000 0.00000 0.00000 1.00000
  Ce12 Ce 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.24481 0.24481 0.00000 1.00000
  Si2 Si 0.75519 0.24481 0.00000 1.00000
  Si3 Si 0.24481 0.75519 0.00000 1.00000
  Si4 Si 0.75519 0.75519 0.00000 1.00000
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