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Cd(Pd2Au3)2

Alexandria ALEX

Alex-ID: agm003661583 · 空间群: I-42m (#121)

基础信息

化学式
Cd(Pd2Au3)2
Alex-ID
agm003661583
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
224.63
ų
晶胞参数 a
7.0347
Å
晶胞参数 b
7.0347
Å
晶胞参数 c
7.0347
Å
α 角
81.46
°
β 角
125.05
°
γ 角
125.05
°

组成

元素组成(原子分数)
组成信息
化学式
Cd(Pd2Au3)2
Cd
1.00 · 9.1%
Pd
4.00 · 36.4%
Au
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.3581
eV/atom
形成能
0.1978
eV/atom
校正后总能量
-39.1829
eV
原始总能量
-39.1829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0315
eV
费米能级态密度
3.9799
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

PdAu2 CdPd2Au Cd2(PdAu)3

计算时间

2022-04-08 12:19:35.110436

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: agm003661583).

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 agm003661583
data_agm003661583
_cell_length_a     7.03470
_cell_length_b     7.03470
_cell_length_c     7.03470
_cell_angle_alpha  81.45934
_cell_angle_beta   125.04752
_cell_angle_gamma  125.04752
_cell_volume       224.63023
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.09583 0.60413 1.00000
  Pd2 Pd 0.49169 0.39587 0.39587 1.00000
  Pd3 Pd 0.00000 0.60413 0.09583 1.00000
  Pd4 Pd 0.50831 0.90417 0.90417 1.00000
  Au1 Au 0.00000 0.77162 0.45567 1.00000
  Au2 Au 0.00000 0.45567 0.77162 1.00000
  Au3 Au 0.68405 0.22838 0.22838 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
  Au5 Au 0.31595 0.54433 0.54433 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
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