Cs4K(CuH4)3

Alexandria ALEX

Alex-ID: agm095932417 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式

Cs4K(CuH4)3

Alex-ID

agm095932417

元素数

位点数

空间群

Im-3 (#204)

晶系

cubic

体积

348.43

Å³

晶胞参数 a

7.6780

晶胞参数 b

7.6780

晶胞参数 c

7.6780

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Cs4K(CuH4)3

4.00 · 20.0%

1.00 · 5.0%

3.00 · 15.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.1232

eV/atom

形成能

-0.0647

eV/atom

校正后总能量

-57.1794

原始总能量

-57.1794

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.9475

总磁矩

0.0001

μB

其他信息

原型 ID

AB3C4D12_0_spg155

分解产物

CsH3 KH7 CsCuH2 KH

计算时间

2025-05-26 12:14:28

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: agm095932417).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm095932417
data_agm095932417
_cell_length_a     7.67795
_cell_length_b     7.67795
_cell_length_c     7.67795
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       348.42891
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.00000 0.50000 0.00000 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  H1 H 0.31881 0.31881 1.00000 1.00000
  H2 H 0.68119 0.68119 0.00000 1.00000
  H3 H 1.00000 0.31881 0.31881 1.00000
  H4 H 0.00000 0.68119 0.68119 1.00000
  H5 H 0.31881 1.00000 0.31881 1.00000
  H6 H 0.68119 0.00000 0.68119 1.00000
  H7 H 0.67774 0.50000 0.17774 1.00000
  H8 H 0.32226 0.50000 0.82226 1.00000
  H9 H 0.50000 0.17774 0.67774 1.00000
  H10 H 0.50000 0.82226 0.32226 1.00000
  H11 H 0.17774 0.67774 0.50000 1.00000
  H12 H 0.82226 0.32226 0.50000 1.00000

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