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Cs2CaSi

Alexandria ALEX

Alex-ID: agm005490260 · 空间群: I-42d (#122)

基础信息

化学式
Cs2CaSi
Alex-ID
agm005490260
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
555.41
ų
晶胞参数 a
10.2755
Å
晶胞参数 b
10.2755
Å
晶胞参数 c
10.2755
Å
α 角
94.41
°
β 角
94.41
°
γ 角
147.80
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CaSi
Cs
4.00 · 50.0%
Ca
2.00 · 25.0%
Si
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.5103
eV/atom
形成能
0.2399
eV/atom
校正后总能量
-16.3563
eV
原始总能量
-16.3563
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0389
eV
费米能级态密度
7.2159
总磁矩
0.0006
μB

其他信息

原型 ID

ABC2_317_spg122

分解产物

CaSi Cs

计算时间

2023-03-19 04:17:34.318114

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: agm005490260).

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 agm005490260
data_agm005490260
_cell_length_a     10.27554
_cell_length_b     10.27554
_cell_length_c     10.27554
_cell_angle_alpha  94.40943
_cell_angle_beta   94.40943
_cell_angle_gamma  147.80437
_cell_volume       555.41277
_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 0.71496 0.37500 0.83996 1.00000
  Cs2 Cs 0.53504 0.87500 0.16004 1.00000
  Cs3 Cs 0.12500 0.28504 0.66004 1.00000
  Cs4 Cs 0.62500 0.46496 0.33996 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
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