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Ce2CrCo2Si5

Alexandria ALEX

Alex-ID: agm039633962 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Ce2CrCo2Si5
Alex-ID
agm039633962
元素数
4
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
310.86
ų
晶胞参数 a
8.0497
Å
晶胞参数 b
8.0497
Å
晶胞参数 c
5.5248
Å
α 角
69.92
°
β 角
110.08
°
γ 角
87.85
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2CrCo2Si5
Ce
4.00 · 20.0%
Cr
2.00 · 10.0%
Co
4.00 · 20.0%
Si
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0272
eV/atom
形成能
-0.6774
eV/atom
校正后总能量
-139.2549
eV
原始总能量
-139.2549
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0191
eV
费米能级态密度
16.3421
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

CrSi2 CeCoSi2 Cr3Si

计算时间

2025-01-19 08:04:56

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: agm039633962).

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 agm039633962
data_agm039633962
_cell_length_a     8.04968
_cell_length_b     8.04968
_cell_length_c     5.52484
_cell_angle_alpha  69.92036
_cell_angle_beta   110.07964
_cell_angle_gamma  87.85100
_cell_volume       310.85990
_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 0.39653 0.86435 0.76611 1.00000
  Ce2 Ce 0.86435 0.39653 0.73389 1.00000
  Ce3 Ce 0.60347 0.13565 0.23389 1.00000
  Ce4 Ce 0.13565 0.60347 0.26611 1.00000
  Cr1 Cr 0.99998 0.99998 0.75000 1.00000
  Cr2 Cr 0.00002 0.00002 0.25000 1.00000
  Co1 Co 0.46849 0.25354 0.60736 1.00000
  Co2 Co 0.25354 0.46849 0.89264 1.00000
  Co3 Co 0.53151 0.74646 0.39264 1.00000
  Co4 Co 0.74646 0.53151 0.10736 1.00000
  Si1 Si 0.73422 0.05473 0.83972 1.00000
  Si2 Si 0.05473 0.73422 0.66028 1.00000
  Si3 Si 0.26578 0.94527 0.16028 1.00000
  Si4 Si 0.94527 0.26578 0.33972 1.00000
  Si5 Si 0.49998 0.49998 0.75000 1.00000
  Si6 Si 0.50002 0.50002 0.25000 1.00000
  Si7 Si 0.22629 0.22629 0.75000 1.00000
  Si8 Si 0.77371 0.77371 0.25000 1.00000
  Si9 Si 0.77377 0.77377 0.75000 1.00000
  Si10 Si 0.22623 0.22623 0.25000 1.00000
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