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Ag3(HCl2)2

Alexandria ALEX

Alex-ID: agm005653399 · 空间群: C2/m (#12)

基础信息

化学式
Ag3(HCl2)2
Alex-ID
agm005653399
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
217.97
ų
晶胞参数 a
9.1741
Å
晶胞参数 b
5.8909
Å
晶胞参数 c
7.6367
Å
α 角
65.14
°
β 角
57.33
°
γ 角
38.86
°

组成

元素组成(原子分数)
组成信息
化学式
Ag3(HCl2)2
Ag
3.00 · 33.3%
H
2.00 · 22.2%
Cl
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.3368
eV/atom
形成能
-0.3822
eV/atom
校正后总能量
-23.4883
eV
原始总能量
-23.4883
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
3.3678
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_911_spg12

分解产物

HCl Ag AgCl

计算时间

2023-06-27 05:03:45.340007

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: agm005653399).

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 agm005653399
data_agm005653399
_cell_length_a     9.17411
_cell_length_b     5.89090
_cell_length_c     7.63668
_cell_angle_alpha  65.14199
_cell_angle_beta   57.32595
_cell_angle_gamma  38.86120
_cell_volume       217.97433
_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
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  H1 H 0.78065 1.00000 0.04038 1.00000
  H2 H 0.21935 0.00000 0.95962 1.00000
  Cl1 Cl 0.69485 0.51946 0.27192 1.00000
  Cl2 Cl 0.21431 0.48054 0.27192 1.00000
  Cl3 Cl 0.30515 0.48054 0.72808 1.00000
  Cl4 Cl 0.78569 0.51946 0.72808 1.00000
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