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Au2I6Cl

Alexandria ALEX

Alex-ID: agm005690301 · 空间群: P-1 (#2)

基础信息

化学式
Au2I6Cl
Alex-ID
agm005690301
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
418.95
ų
晶胞参数 a
5.0138
Å
晶胞参数 b
9.2359
Å
晶胞参数 c
11.6046
Å
α 角
107.26
°
β 角
87.95
°
γ 角
124.13
°

组成

元素组成(原子分数)
组成信息
化学式
Au2I6Cl
Au
2.00 · 22.2%
I
6.00 · 66.7%
Cl
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0531
eV/atom
形成能
-0.0856
eV/atom
校正后总能量
-17.8799
eV
原始总能量
-17.8799
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
2.9590
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2153_spg2

分解产物

AuI3 AuICl2 I

计算时间

2023-07-07 00:52:50.638594

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: agm005690301).

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 agm005690301
data_agm005690301
_cell_length_a     5.01378
_cell_length_b     9.23585
_cell_length_c     11.60456
_cell_angle_alpha  107.26031
_cell_angle_beta   87.94918
_cell_angle_gamma  124.12843
_cell_volume       418.94583
_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
  Au1 Au 0.78556 0.37997 0.82522 1.00000
  Au2 Au 0.21444 0.62003 0.17478 1.00000
  I1 I 0.28309 0.03189 0.70336 1.00000
  I2 I 0.72703 0.27291 0.03221 1.00000
  I3 I 0.27297 0.72709 0.96779 1.00000
  I4 I 0.91651 0.50585 0.63097 1.00000
  I5 I 0.08349 0.49415 0.36903 1.00000
  I6 I 0.71691 0.96811 0.29664 1.00000
  Cl1 Cl 0.00000 0.00000 0.50000 1.00000
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