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Ce2Si5Os2Pd

Alexandria ALEX

Alex-ID: agm043536734 · 空间群: C2/c (#15)

基础信息

化学式
Ce2Si5Os2Pd
Alex-ID
agm043536734
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
345.07
ų
晶胞参数 a
8.2231
Å
晶胞参数 b
8.2231
Å
晶胞参数 c
5.8268
Å
α 角
70.75
°
β 角
70.75
°
γ 角
93.26
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Si5Os2Pd
Ce
4.00 · 20.0%
Si
10.00 · 50.0%
Os
4.00 · 20.0%
Pd
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0130
eV/atom
形成能
-0.7497
eV/atom
校正后总能量
-148.2646
eV
原始总能量
-148.2646
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
13.4119
总磁矩
0.7069
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

Ce2Si5OsPd2 Ce2Si5Os3

计算时间

2024-08-25 00:09:58.917225

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: agm043536734).

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 agm043536734
data_agm043536734
_cell_length_a     8.22311
_cell_length_b     8.22311
_cell_length_c     5.82676
_cell_angle_alpha  70.75283
_cell_angle_beta   70.75283
_cell_angle_gamma  93.26416
_cell_volume       345.07404
_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
  Ce1 Ce 0.59887 0.86609 0.26413 1.00000
  Ce2 Ce 0.13391 0.40113 0.23587 1.00000
  Ce3 Ce 0.40113 0.13391 0.73587 1.00000
  Ce4 Ce 0.86609 0.59887 0.76413 1.00000
  Si1 Si 0.27190 0.05273 0.33191 1.00000
  Si2 Si 0.94727 0.72810 0.16809 1.00000
  Si3 Si 0.72810 0.94727 0.66809 1.00000
  Si4 Si 0.05273 0.27190 0.83191 1.00000
  Si5 Si 0.48485 0.51515 0.25000 1.00000
  Si6 Si 0.51515 0.48485 0.75000 1.00000
  Si7 Si 0.78994 0.21006 0.25000 1.00000
  Si8 Si 0.21006 0.78994 0.75000 1.00000
  Si9 Si 0.23413 0.76587 0.25000 1.00000
  Si10 Si 0.76587 0.23413 0.75000 1.00000
  Os1 Os 0.53968 0.25812 0.13544 1.00000
  Os2 Os 0.74188 0.46032 0.36456 1.00000
  Os3 Os 0.46032 0.74188 0.86456 1.00000
  Os4 Os 0.25812 0.53968 0.63544 1.00000
  Pd1 Pd 0.99877 0.00123 0.25000 1.00000
  Pd2 Pd 0.00123 0.99877 0.75000 1.00000
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