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Cs5K2RbPd

Alexandria ALEX

Alex-ID: agm005167993 · 空间群: I4mm (#107)

基础信息

化学式
Cs5K2RbPd
Alex-ID
agm005167993
元素数
4
位点数
9
空间群
I4mm (#107)
晶系
tetragonal
体积
760.03
ų
晶胞参数 a
10.2266
Å
晶胞参数 b
10.2266
Å
晶胞参数 c
10.2266
Å
α 角
90.58
°
β 角
119.67
°
γ 角
119.67
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5K2RbPd
Cs
5.00 · 55.6%
K
2.00 · 22.2%
Rb
1.00 · 11.1%
Pd
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0345
eV/atom
形成能
0.0248
eV/atom
校正后总能量
-12.4239
eV
原始总能量
-12.4239
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
7.3824
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_4_spg107

分解产物

Cs Cs6K7 KPd2 Rb

计算时间

2023-01-24 16:37:16.616005

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: agm005167993).

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 agm005167993
data_agm005167993
_cell_length_a     10.22657
_cell_length_b     10.22657
_cell_length_c     10.22657
_cell_angle_alpha  90.57793
_cell_angle_beta   119.66690
_cell_angle_gamma  119.66690
_cell_volume       760.03186
_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 0.47494 0.23673 0.23673 1.00000
  Cs2 Cs 0.52506 0.76179 0.76179 1.00000
  Cs3 Cs 0.00000 0.76179 0.23673 1.00000
  Cs4 Cs 0.00000 0.23673 0.76179 1.00000
  Cs5 Cs 1.00000 0.23877 0.23877 1.00000
  K1 K 0.50000 0.24943 0.74943 1.00000
  K2 K 0.50000 0.74943 0.24943 1.00000
  Rb1 Rb 0.00000 0.76304 0.76304 1.00000
  Pd1 Pd 1.00000 0.00233 0.00233 1.00000
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