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CsInSi

Alexandria ALEX

Alex-ID: agm002021998 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
CsInSi
Alex-ID
agm002021998
元素数
3
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
476.04
ų
晶胞参数 a
4.5734
Å
晶胞参数 b
12.7253
Å
晶胞参数 c
8.7578
Å
α 角
90.00
°
β 角
110.94
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsInSi
Cs
4.00 · 33.3%
Si
4.00 · 33.3%
In
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1303
eV/atom
形成能
0.0319
eV/atom
校正后总能量
-35.8132
eV
原始总能量
-35.8132
eV

电子结构

间接带隙
0.2331
eV
直接带隙
0.4654
eV
费米能级态密度
0.1434
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_2909_spg9

分解产物

Cs2In3 Si CsSi

计算时间

2021-11-15 17:35:42

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: agm002021998).

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 agm002021998
data_agm002021998
_cell_length_a     4.57343
_cell_length_b     12.72532
_cell_length_c     8.75782
_cell_angle_alpha  90.00000
_cell_angle_beta   110.93631
_cell_angle_gamma  90.00000
_cell_volume       476.03992
_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 0.50000 0.07273 0.50000 1.00000
  Cs2 Cs 0.50000 0.57273 0.00000 1.00000
  Cs3 Cs 0.00000 0.20344 0.00000 1.00000
  Cs4 Cs 0.00000 0.70344 0.50000 1.00000
  Si1 Si 0.29282 0.46245 0.37464 1.00000
  Si2 Si 0.70718 0.46245 0.62536 1.00000
  Si3 Si 0.29282 0.96245 0.87464 1.00000
  Si4 Si 0.70718 0.96245 0.12536 1.00000
  In1 In 0.75061 0.34033 0.34032 1.00000
  In2 In 0.24939 0.34033 0.65968 1.00000
  In3 In 0.75061 0.84033 0.84032 1.00000
  In4 In 0.24939 0.84033 0.15968 1.00000
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