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Cs3Zn2SiH9

Alexandria ALEX

Alex-ID: agm006723940 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
Cs3Zn2SiH9
Alex-ID
agm006723940
元素数
4
位点数
15
空间群
P-3m1 (#164)
晶系
trigonal
体积
244.05
ų
晶胞参数 a
6.0956
Å
晶胞参数 b
6.0956
Å
晶胞参数 c
7.5843
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
Cs3Zn2SiH9
Cs
3.00 · 20.0%
Zn
2.00 · 13.3%
Si
1.00 · 6.7%
H
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.1325
eV/atom
形成能
-0.1238
eV/atom
校正后总能量
-41.5635
eV
原始总能量
-41.5635
eV

电子结构

间接带隙
0.0474
eV
直接带隙
0.3224
eV
费米能级态密度
0.8225
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D9_71_spg8

分解产物

Cs2SiH6 CsZnH3 Si

计算时间

2024-01-28 18:46:24.813260

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: agm006723940).

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 agm006723940
data_agm006723940
_cell_length_a     6.09565
_cell_length_b     6.09565
_cell_length_c     7.58425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       244.05228
_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 0.33333 0.66667 0.13955 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.66667 0.33333 0.86045 1.00000
  Zn1 Zn 0.33333 0.66667 0.59466 1.00000
  Zn2 Zn 0.66667 0.33333 0.40534 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87459 0.12541 0.12386 1.00000
  H2 H 0.87459 0.74918 0.12386 1.00000
  H3 H 0.25082 0.12541 0.12386 1.00000
  H4 H 0.74918 0.87459 0.87614 1.00000
  H5 H 0.12541 0.25082 0.87614 1.00000
  H6 H 0.12541 0.87459 0.87614 1.00000
  H7 H 0.50000 0.00000 0.50000 1.00000
  H8 H 0.00000 0.50000 0.50000 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
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