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Au(I3Cl4)2

Alexandria ALEX

Alex-ID: agm072154392 · 空间群: P-1 (#2)

基础信息

化学式
Au(I3Cl4)2
Alex-ID
agm072154392
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
679.48
ų
晶胞参数 a
6.5033
Å
晶胞参数 b
9.6100
Å
晶胞参数 c
12.5009
Å
α 角
108.93
°
β 角
85.06
°
γ 角
113.01
°

组成

元素组成(原子分数)
组成信息
化学式
Au(I3Cl4)2
Au
1.00 · 6.7%
I
6.00 · 40.0%
Cl
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0434
eV/atom
形成能
-0.4382
eV/atom
校正后总能量
-29.1819
eV
原始总能量
-29.1819
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
6.2281
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_1319_spg2

分解产物

ICl AuICl2 ICl3

计算时间

2024-10-06 00:38:15.967005

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: agm072154392).

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 agm072154392
data_agm072154392
_cell_length_a     6.50333
_cell_length_b     9.61004
_cell_length_c     12.50093
_cell_angle_alpha  108.92796
_cell_angle_beta   85.05991
_cell_angle_gamma  113.01132
_cell_volume       679.47831
_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 0.99999 0.00001 0.99999 1.00000
  I1 I 0.62024 0.94901 0.17069 1.00000
  I2 I 0.35406 0.29434 0.72320 1.00000
  I3 I 0.00979 0.78648 0.66105 1.00000
  I4 I 0.37970 0.05101 0.82933 1.00000
  I5 I 0.64599 0.70566 0.27677 1.00000
  I6 I 0.99025 0.21350 0.33902 1.00000
  Cl1 Cl 0.75540 0.80621 0.85084 1.00000
  Cl2 Cl 0.24447 0.19382 0.14916 1.00000
  Cl3 Cl 0.69563 0.24901 0.95898 1.00000
  Cl4 Cl 0.64271 0.51744 0.36597 1.00000
  Cl5 Cl 0.74169 0.21424 0.49320 1.00000
  Cl6 Cl 0.30428 0.75102 0.04104 1.00000
  Cl7 Cl 0.35743 0.48251 0.63395 1.00000
  Cl8 Cl 0.25837 0.78574 0.50681 1.00000
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