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PbAuCl6

Alexandria ALEX

Alex-ID: agm005748751 · 空间群: C2/m (#12)

基础信息

化学式
PbAuCl6
Alex-ID
agm005748751
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
252.17
ų
晶胞参数 a
7.9845
Å
晶胞参数 b
5.6350
Å
晶胞参数 c
8.0006
Å
α 角
85.08
°
β 角
83.04
°
γ 角
44.89
°

组成

元素组成(原子分数)
组成信息
化学式
PbAuCl6
Pb
1.00 · 12.5%
Au
1.00 · 12.5%
Cl
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0407
eV/atom
形成能
-0.9581
eV/atom
校正后总能量
-22.1734
eV
原始总能量
-22.1734
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
2.9521
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_384_spg12

分解产物

Pb(AuCl4)2 Au2Cl13 PbCl2

计算时间

2023-07-24 18:23:18.504654

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: agm005748751).

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 agm005748751
data_agm005748751
_cell_length_a     7.98445
_cell_length_b     5.63501
_cell_length_c     8.00060
_cell_angle_alpha  85.07579
_cell_angle_beta   83.04095
_cell_angle_gamma  44.88961
_cell_volume       252.17286
_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
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.32769 0.00000 0.51328 1.00000
  Cl2 Cl 0.15794 0.58478 0.80754 1.00000
  Cl3 Cl 0.67231 1.00000 0.48672 1.00000
  Cl4 Cl 0.25728 0.58478 0.19246 1.00000
  Cl5 Cl 0.84206 0.41522 0.19246 1.00000
  Cl6 Cl 0.74272 0.41522 0.80754 1.00000
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