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CoSiSe

Alexandria ALEX

Alex-ID: agm002241571 · 空间群: Pca2_1 (#29)

基础信息

化学式
CoSiSe
Alex-ID
agm002241571
元素数
3
位点数
12
空间群
Pca2_1 (#29)
晶系
orthorhombic
体积
180.73
ų
晶胞参数 a
5.2224
Å
晶胞参数 b
5.8686
Å
晶胞参数 c
5.8970
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
CoSiSe
Si
4.00 · 33.3%
Co
4.00 · 33.3%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3460
eV/atom
形成能
-0.1476
eV/atom
校正后总能量
-65.9206
eV
原始总能量
-65.9206
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0510
eV
费米能级态密度
7.8565
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC_14_spg198

分解产物

SiSe2 CoSi CoSe2

计算时间

2018-07-23 08:53:50

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: agm002241571).

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 agm002241571
data_agm002241571
_cell_length_a     5.22244
_cell_length_b     5.86856
_cell_length_c     5.89695
_cell_angle_alpha  89.99977
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.73086
_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
  Si1 Si 0.89549 0.83771 0.40062 1.00000
  Si2 Si 0.89549 0.33770 0.59938 1.00000
  Si3 Si 0.39549 0.66230 0.40062 1.00000
  Si4 Si 0.39549 0.16229 0.59938 1.00000
  Co1 Co 0.01523 0.48651 0.25405 1.00000
  Co2 Co 0.51523 0.51349 0.74595 1.00000
  Co3 Co 0.51523 0.01349 0.25405 1.00000
  Co4 Co 0.01523 0.98651 0.74595 1.00000
  Se1 Se 0.08738 0.60515 0.87087 1.00000
  Se2 Se 0.08738 0.10515 0.12913 1.00000
  Se3 Se 0.58738 0.89485 0.87087 1.00000
  Se4 Se 0.58738 0.39485 0.12913 1.00000
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