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Cs2CdSi

Alexandria ALEX

Alex-ID: agm005498397 · 空间群: I-42d (#122)

基础信息

化学式
Cs2CdSi
Alex-ID
agm005498397
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
354.05
ų
晶胞参数 a
13.0597
Å
晶胞参数 b
13.0597
Å
晶胞参数 c
13.0597
Å
α 角
156.49
°
β 角
156.49
°
γ 角
33.49
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CdSi
Cs
4.00 · 50.0%
Cd
2.00 · 25.0%
Si
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.7273
eV/atom
形成能
0.6573
eV/atom
校正后总能量
-10.8602
eV
原始总能量
-10.8602
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
8.2251
总磁矩
0.0036
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Cs3Cd2 Cs3Cd8 CsSi

计算时间

2023-03-19 04:26:35.945113

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: agm005498397).

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 agm005498397
data_agm005498397
_cell_length_a     13.05971
_cell_length_b     13.05971
_cell_length_c     13.05971
_cell_angle_alpha  156.49219
_cell_angle_beta   156.49219
_cell_angle_gamma  33.48696
_cell_volume       354.05051
_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 0.12601 0.62500 0.00101 1.00000
  Cs2 Cs 0.62399 0.12500 0.99899 1.00000
  Cs3 Cs 0.37500 0.37601 0.50101 1.00000
  Cs4 Cs 0.87500 0.87399 0.49899 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
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