H2Au3Cl8

Alexandria ALEX

Alex-ID: agm005647727 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

H2Au3Cl8

Alex-ID

agm005647727

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

900.14

Å³

晶胞参数 a

7.6182

晶胞参数 b

7.6182

晶胞参数 c

20.7999

α 角

110.62

β 角

110.62

γ 角

54.29

组成

元素组成（原子分数）

组成信息

化学式

H2Au3Cl8

4.00 · 15.4%

6.00 · 23.1%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0304

eV/atom

形成能

-0.6856

eV/atom

校正后总能量

-70.5099

原始总能量

-70.5099

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.5540

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C8_435_spg15

分解产物

AuCl2 HCl

计算时间

2023-06-21 05:11:16.679242

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: agm005647727).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005647727
data_agm005647727
_cell_length_a     7.61822
_cell_length_b     7.61822
_cell_length_c     20.79989
_cell_angle_alpha  110.62347
_cell_angle_beta   110.62347
_cell_angle_gamma  54.28970
_cell_volume       900.13957
_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
  H1 H 0.67663 0.05716 0.88540 1.00000
  H2 H 0.94284 0.32337 0.61460 1.00000
  H3 H 0.32337 0.94284 0.11460 1.00000
  H4 H 0.05716 0.67663 0.38540 1.00000
  Au1 Au 0.05206 0.94794 0.25000 1.00000
  Au2 Au 0.94794 0.05206 0.75000 1.00000
  Au3 Au 0.50943 0.04906 0.59437 1.00000
  Au4 Au 0.95094 0.49057 0.90563 1.00000
  Au5 Au 0.49057 0.95094 0.40563 1.00000
  Au6 Au 0.04906 0.50943 0.09437 1.00000
  Cl1 Cl 0.78959 0.73817 0.00756 1.00000
  Cl2 Cl 0.26183 0.21041 0.49244 1.00000
  Cl3 Cl 0.21041 0.26183 0.99244 1.00000
  Cl4 Cl 0.73817 0.78959 0.50756 1.00000
  Cl5 Cl 0.31272 0.25770 0.16728 1.00000
  Cl6 Cl 0.74230 0.68728 0.33272 1.00000
  Cl7 Cl 0.68728 0.74230 0.83272 1.00000
  Cl8 Cl 0.25770 0.31272 0.66728 1.00000
  Cl9 Cl 0.85730 0.78034 0.18643 1.00000
  Cl10 Cl 0.21966 0.14270 0.31357 1.00000
  Cl11 Cl 0.64504 0.25446 0.91372 1.00000
  Cl12 Cl 0.74554 0.35496 0.58628 1.00000
  Cl13 Cl 0.35496 0.74554 0.08628 1.00000
  Cl14 Cl 0.25446 0.64504 0.41372 1.00000
  Cl15 Cl 0.78034 0.85730 0.68643 1.00000
  Cl16 Cl 0.14270 0.21966 0.81357 1.00000

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