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Cs2H7Pt

Alexandria ALEX

Alex-ID: agm007299103 · 空间群: Imma (#74)

基础信息

化学式
Cs2H7Pt
Alex-ID
agm007299103
元素数
3
位点数
20
空间群
Imma (#74)
晶系
orthorhombic
体积
355.06
ų
晶胞参数 a
7.7876
Å
晶胞参数 b
7.7876
Å
晶胞参数 c
7.7876
Å
α 角
118.75
°
β 角
108.76
°
γ 角
101.38
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2H7Pt
Cs
4.00 · 20.0%
H
14.00 · 70.0%
Pt
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.2182
eV/atom
形成能
-0.2154
eV/atom
校正后总能量
-65.2653
eV
原始总能量
-65.2653
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
5.6421
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_340_spg15

分解产物

Cs2H6Pt H2

计算时间

2024-02-10 17:29:48

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: agm007299103).

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 agm007299103
data_agm007299103
_cell_length_a     7.78764
_cell_length_b     7.78764
_cell_length_c     7.78764
_cell_angle_alpha  118.75146
_cell_angle_beta   108.76237
_cell_angle_gamma  101.38174
_cell_volume       355.06282
_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 0.28529 0.78529 0.00000 1.00000
  Cs2 Cs 0.78529 0.78529 0.50000 1.00000
  Cs3 Cs 0.21471 0.21471 0.50000 1.00000
  Cs4 Cs 0.71471 0.21471 0.00000 1.00000
  H1 H 0.91832 0.43072 0.51240 1.00000
  H2 H 0.41832 0.90592 0.48760 1.00000
  H3 H 0.43414 0.69150 0.62563 1.00000
  H4 H 0.66470 0.40291 0.73821 1.00000
  H5 H 0.75000 0.09771 0.34771 1.00000
  H6 H 0.93414 0.30850 0.74264 1.00000
  H7 H 0.83530 0.57351 0.73821 1.00000
  H8 H 0.16470 0.42649 0.26179 1.00000
  H9 H 0.06586 0.69150 0.25736 1.00000
  H10 H 0.25000 0.90229 0.65229 1.00000
  H11 H 0.33530 0.59709 0.26179 1.00000
  H12 H 0.56586 0.30850 0.37437 1.00000
  H13 H 0.58168 0.09408 0.51240 1.00000
  H14 H 0.08168 0.56928 0.48760 1.00000
  Pt1 Pt 0.75000 0.31111 0.56111 1.00000
  Pt2 Pt 0.25000 0.68889 0.43889 1.00000
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