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Ru(AuCl4)2

Alexandria ALEX

Alex-ID: agm005953045 · 空间群: P-1 (#2)

基础信息

化学式
Ru(AuCl4)2
Alex-ID
agm005953045
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
340.77
ų
晶胞参数 a
7.3577
Å
晶胞参数 b
8.5589
Å
晶胞参数 c
6.4342
Å
α 角
59.74
°
β 角
78.49
°
γ 角
78.70
°

组成

元素组成(原子分数)
组成信息
化学式
Ru(AuCl4)2
Ru
1.00 · 9.1%
Au
2.00 · 18.2%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0968
eV/atom
形成能
-0.6909
eV/atom
校正后总能量
-33.4611
eV
原始总能量
-33.4610
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
2.9655
总磁矩
2.8053
μB

其他信息

原型 ID

AB2C8_748_spg12

分解产物

AuCl2 AuCl3 RuCl3

计算时间

2023-10-11 11:48:39.711438

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: agm005953045).

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 agm005953045
data_agm005953045
_cell_length_a     7.35773
_cell_length_b     8.55890
_cell_length_c     6.43424
_cell_angle_alpha  59.74315
_cell_angle_beta   78.48827
_cell_angle_gamma  78.69938
_cell_volume       340.76713
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.40679 0.71175 0.80744 1.00000
  Au2 Au 0.59321 0.28825 0.19256 1.00000
  Cl1 Cl 0.11252 0.84008 0.36885 1.00000
  Cl2 Cl 0.03963 0.26893 0.97520 1.00000
  Cl3 Cl 0.88748 0.15992 0.63115 1.00000
  Cl4 Cl 0.49005 0.53107 0.26255 1.00000
  Cl5 Cl 0.96037 0.73107 0.02480 1.00000
  Cl6 Cl 0.31303 0.99443 0.79657 1.00000
  Cl7 Cl 0.68697 0.00557 0.20343 1.00000
  Cl8 Cl 0.50995 0.46893 0.73745 1.00000
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