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Pd(AuCl3)2

Alexandria ALEX

Alex-ID: agm003500568 · 空间群: C2/c (#15)

基础信息

化学式
Pd(AuCl3)2
Alex-ID
agm003500568
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
516.70
ų
晶胞参数 a
7.1277
Å
晶胞参数 b
8.6225
Å
晶胞参数 c
8.6225
Å
α 角
82.82
°
β 角
97.98
°
γ 角
97.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pd(AuCl3)2
Pd
2.00 · 11.1%
Au
4.00 · 22.2%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0588
eV/atom
形成能
-0.6594
eV/atom
校正后总能量
-50.4096
eV
原始总能量
-50.4096
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
13.7838
总磁矩
1.9792
μB

其他信息

原型 ID

AB2C6_887_spg15

分解产物

AuCl2 PdCl2

计算时间

2022-02-24 01:46:17.800909

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: agm003500568).

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 agm003500568
data_agm003500568
_cell_length_a     7.12775
_cell_length_b     8.62250
_cell_length_c     8.62250
_cell_angle_alpha  82.82116
_cell_angle_beta   97.97710
_cell_angle_gamma  97.97710
_cell_volume       516.69608
_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
  Pd1 Pd 0.25000 0.00121 0.99879 1.00000
  Pd2 Pd 0.75000 0.99879 0.00121 1.00000
  Au1 Au 0.39981 0.67344 0.82138 1.00000
  Au2 Au 0.10019 0.17862 0.32656 1.00000
  Au3 Au 0.60019 0.32656 0.17862 1.00000
  Au4 Au 0.89981 0.82138 0.67344 1.00000
  Cl1 Cl 0.60996 0.63286 0.63247 1.00000
  Cl2 Cl 0.89004 0.36753 0.36714 1.00000
  Cl3 Cl 0.39004 0.36714 0.36753 1.00000
  Cl4 Cl 0.10996 0.63247 0.63286 1.00000
  Cl5 Cl 0.81397 0.98061 0.27555 1.00000
  Cl6 Cl 0.68603 0.72445 0.01939 1.00000
  Cl7 Cl 0.18603 0.01939 0.72445 1.00000
  Cl8 Cl 0.31397 0.27555 0.98061 1.00000
  Cl9 Cl 0.20015 0.72695 0.01679 1.00000
  Cl10 Cl 0.29985 0.98321 0.27305 1.00000
  Cl11 Cl 0.79985 0.27305 0.98321 1.00000
  Cl12 Cl 0.70015 0.01679 0.72695 1.00000
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