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Cs8PPt4

Alexandria ALEX

Alex-ID: agm098003893 · 空间群: P1 (#1)

基础信息

化学式
Cs8PPt4
Alex-ID
agm098003893
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
526.82
ų
晶胞参数 a
4.6227
Å
晶胞参数 b
11.9395
Å
晶胞参数 c
10.7636
Å
α 角
62.47
°
β 角
90.09
°
γ 角
89.91
°

组成

元素组成(原子分数)
组成信息
化学式
Cs8PPt4
Cs
8.00 · 61.5%
P
1.00 · 7.7%
Pt
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1260
eV/atom
形成能
-0.0851
eV/atom
校正后总能量
-37.7203
eV
原始总能量
-37.7202
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
1.7971
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_154_spg139

分解产物

Cs2Pt3 CsPPt Cs

计算时间

2025-06-18 04:00:11

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: agm098003893).

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 agm098003893
data_agm098003893
_cell_length_a     4.62271
_cell_length_b     11.93952
_cell_length_c     10.76365
_cell_angle_alpha  62.47182
_cell_angle_beta   90.09273
_cell_angle_gamma  89.90756
_cell_volume       526.81521
_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 0.73018 0.14436 0.22199 1.00000
  Cs2 Cs 0.72715 0.65711 0.20945 1.00000
  Cs3 Cs 0.72828 0.61755 0.64843 1.00000
  Cs4 Cs 0.73328 0.17289 0.62895 1.00000
  Cs5 Cs 0.22801 0.84840 0.34776 1.00000
  Cs6 Cs 0.22930 0.38102 0.26707 1.00000
  Cs7 Cs 0.22884 0.32885 0.87236 1.00000
  Cs8 Cs 0.22717 0.80406 0.83023 1.00000
  P1 P 0.48905 0.99537 0.99700 1.00000
  Pt1 Pt 0.98803 0.99303 0.00042 1.00000
  Pt2 Pt 0.72766 0.49100 0.00151 1.00000
  Pt3 Pt 0.22886 0.52216 0.49270 1.00000
  Pt4 Pt 0.23418 0.04421 0.48214 1.00000
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