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Au(ClF4)2

Alexandria ALEX

Alex-ID: agm006001024 · 空间群: C2/m (#12)

基础信息

化学式
Au(ClF4)2
Alex-ID
agm006001024
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
214.22
ų
晶胞参数 a
6.4403
Å
晶胞参数 b
6.1584
Å
晶胞参数 c
6.3943
Å
α 角
100.45
°
β 角
59.76
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Au(ClF4)2
F
8.00 · 72.7%
Au
1.00 · 9.1%
Cl
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1000
eV/atom
形成能
-1.0897
eV/atom
校正后总能量
-29.1358
eV
原始总能量
-29.1358
eV

电子结构

间接带隙
0.1889
eV
直接带隙
0.1940
eV
费米能级态密度
6.6039
总磁矩
2.9350
μB

其他信息

原型 ID

AB2C8_497_spg12

分解产物

ClF3 AuClF2 AuF3

计算时间

2023-10-15 10:24:36.349718

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: agm006001024).

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 agm006001024
data_agm006001024
_cell_length_a     6.44029
_cell_length_b     6.15841
_cell_length_c     6.39428
_cell_angle_alpha  100.44837
_cell_angle_beta   59.76171
_cell_angle_gamma  90.00000
_cell_volume       214.22166
_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
  F1 F 0.31752 0.83337 0.78387 1.00000
  F2 F 0.89861 0.83337 0.78387 1.00000
  F3 F 0.68248 0.16663 0.21613 1.00000
  F4 F 0.37129 0.67418 0.25741 1.00000
  F5 F 0.10139 0.16663 0.21613 1.00000
  F6 F 0.85704 0.63229 0.28592 1.00000
  F7 F 0.14296 0.36771 0.71408 1.00000
  F8 F 0.62871 0.32582 0.74259 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.73985 0.48276 0.52030 1.00000
  Cl2 Cl 0.26015 0.51724 0.47970 1.00000
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