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Cs2Al2H7

Alexandria ALEX

Alex-ID: agm006333409 · 空间群: P-1 (#2)

基础信息

化学式
Cs2Al2H7
Alex-ID
agm006333409
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
192.37
ų
晶胞参数 a
4.4890
Å
晶胞参数 b
6.5437
Å
晶胞参数 c
7.0530
Å
α 角
109.02
°
β 角
98.17
°
γ 角
94.04
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Al2H7
Cs
2.00 · 18.2%
Al
2.00 · 18.2%
H
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1562
eV/atom
形成能
-0.1580
eV/atom
校正后总能量
-33.6205
eV
原始总能量
-33.6205
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.1036
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_265_spg12

分解产物

Cs3Al2H9 CsAlH4 Al

计算时间

2024-02-24 16:05:59

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: agm006333409).

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 agm006333409
data_agm006333409
_cell_length_a     4.48902
_cell_length_b     6.54373
_cell_length_c     7.05297
_cell_angle_alpha  109.01881
_cell_angle_beta   98.16890
_cell_angle_gamma  94.03770
_cell_volume       192.36968
_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 0.79617 0.67330 0.31323 1.00000
  Cs2 Cs 0.20383 0.32670 0.68677 1.00000
  Al1 Al 0.65217 0.88568 0.84209 1.00000
  Al2 Al 0.34783 0.11432 0.15791 1.00000
  H1 H 0.60089 0.11687 0.35544 1.00000
  H2 H 0.23942 0.36314 0.24607 1.00000
  H3 H 0.39911 0.88313 0.64456 1.00000
  H4 H 0.76058 0.63686 0.75393 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.44192 0.82832 0.00929 1.00000
  H7 H 0.55808 0.17168 0.99071 1.00000
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