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Cd3(AgPd)4

Alexandria ALEX

Alex-ID: agm005709169 · 空间群: Immm (#71)

基础信息

化学式
Cd3(AgPd)4
Alex-ID
agm005709169
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
191.63
ų
晶胞参数 a
2.9987
Å
晶胞参数 b
3.9767
Å
晶胞参数 c
16.2589
Å
α 角
97.06
°
β 角
95.19
°
γ 角
89.79
°

组成

元素组成(原子分数)
组成信息
化学式
Cd3(AgPd)4
Cd
3.00 · 27.3%
Ag
4.00 · 36.4%
Pd
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0472
eV/atom
形成能
-0.1958
eV/atom
校正后总能量
-37.1008
eV
原始总能量
-37.1008
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
2.6725
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

Cd3AgPd4 Ag

计算时间

2023-07-02 01:25:11.445940

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: agm005709169).

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 agm005709169
data_agm005709169
_cell_length_a     2.99873
_cell_length_b     3.97671
_cell_length_c     16.25886
_cell_angle_alpha  97.05588
_cell_angle_beta   95.18788
_cell_angle_gamma  89.79024
_cell_volume       191.62634
_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
  Cd1 Cd 0.63750 0.63706 0.27539 1.00000
  Cd2 Cd 0.36247 0.36297 0.72461 1.00000
  Cd3 Cd 0.00001 0.00001 1.00000 1.00000
  Ag1 Ag 0.09021 0.08952 0.18034 1.00000
  Ag2 Ag 0.27220 0.27250 0.54453 1.00000
  Ag3 Ag 0.72772 0.72753 0.45547 1.00000
  Ag4 Ag 0.90979 0.91050 0.81965 1.00000
  Pd1 Pd 0.54535 0.54495 0.09074 1.00000
  Pd2 Pd 0.45467 0.45508 0.90926 1.00000
  Pd3 Pd 0.81884 0.81898 0.63689 1.00000
  Pd4 Pd 0.18110 0.18105 0.36311 1.00000
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