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CsCuSi2

Alexandria ALEX

Alex-ID: agm002019928 · 空间群: P-1 (#2)

基础信息

化学式
CsCuSi2
Alex-ID
agm002019928
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
207.20
ų
晶胞参数 a
4.3735
Å
晶胞参数 b
5.5510
Å
晶胞参数 c
8.9377
Å
α 角
78.50
°
β 角
87.08
°
γ 角
77.03
°

组成

元素组成(原子分数)
组成信息
化学式
CsCuSi2
Cs
2.00 · 25.0%
Cu
2.00 · 25.0%
Si
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0934
eV/atom
形成能
0.0309
eV/atom
校正后总能量
-31.4779
eV
原始总能量
-31.4779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5265
eV
费米能级态密度
2.2921
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_4702_spg1

分解产物

Cs3CuSi4 Cu15Si4 Si

计算时间

2021-11-13 07:13:09.360092

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: agm002019928).

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 agm002019928
data_agm002019928
_cell_length_a     4.37349
_cell_length_b     5.55102
_cell_length_c     8.93771
_cell_angle_alpha  78.49683
_cell_angle_beta   87.08277
_cell_angle_gamma  77.03248
_cell_volume       207.19826
_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
  Cs1 Cs 0.26312 0.79546 0.36369 1.00000
  Cs2 Cs 0.73688 0.20454 0.63631 1.00000
  Cu1 Cu 0.43085 0.31650 0.10081 1.00000
  Cu2 Cu 0.56915 0.68350 0.89919 1.00000
  Si1 Si 0.23342 0.06685 0.94619 1.00000
  Si2 Si 0.76658 0.93315 0.05381 1.00000
  Si3 Si 0.11721 0.52659 0.86394 1.00000
  Si4 Si 0.88279 0.47341 0.13606 1.00000
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