导航

HEAS Data Platform · 材料科学计算数据库

Cs2SiH6

Alexandria ALEX

Alex-ID: agm085116905 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
Cs2SiH6
Alex-ID
agm085116905
元素数
3
位点数
18
空间群
P6_3mc (#186)
晶系
hexagonal
体积
292.19
ų
晶胞参数 a
5.8977
Å
晶胞参数 b
5.8977
Å
晶胞参数 c
9.6998
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2SiH6
Cs
4.00 · 22.2%
Si
2.00 · 11.1%
H
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2833
eV/atom
校正后总能量
-58.2484
eV
原始总能量
-58.2484
eV

电子结构

间接带隙
2.4453
eV
直接带隙
2.6115
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_382_spg163

分解产物

Cs2SiH6

计算时间

2025-02-26 16:56:17

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: agm085116905).

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 agm085116905
data_agm085116905
_cell_length_a     5.89771
_cell_length_b     5.89771
_cell_length_c     9.69979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       292.18605
_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 0.00000 0.00000 0.44622 1.00000
  Cs2 Cs 0.00000 0.00000 0.94622 1.00000
  Cs3 Cs 0.33333 0.66667 0.18353 1.00000
  Cs4 Cs 0.66667 0.33333 0.68353 1.00000
  Si1 Si 0.33333 0.66667 0.80638 1.00000
  Si2 Si 0.66667 0.33333 0.30638 1.00000
  H1 H 0.20266 0.79734 0.71264 1.00000
  H2 H 0.79734 0.20266 0.21264 1.00000
  H3 H 0.20266 0.40531 0.71264 1.00000
  H4 H 0.79734 0.59469 0.21264 1.00000
  H5 H 0.59469 0.79734 0.71264 1.00000
  H6 H 0.40531 0.20266 0.21264 1.00000
  H7 H 0.92409 0.46205 0.40338 1.00000
  H8 H 0.46205 0.92409 0.90338 1.00000
  H9 H 0.53795 0.46205 0.40338 1.00000
  H10 H 0.07591 0.53795 0.90338 1.00000
  H11 H 0.53795 0.07591 0.40338 1.00000
  H12 H 0.46205 0.53795 0.90338 1.00000
获取直接链接