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AuSe5Cl3

Alexandria ALEX

Alex-ID: agm072394777 · 空间群: P1 (#1)

基础信息

化学式
AuSe5Cl3
Alex-ID
agm072394777
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
350.28
ų
晶胞参数 a
5.5767
Å
晶胞参数 b
8.2337
Å
晶胞参数 c
8.8150
Å
α 角
113.11
°
β 角
87.59
°
γ 角
109.00
°

组成

元素组成(原子分数)
组成信息
化学式
AuSe5Cl3
Au
1.00 · 11.1%
Se
5.00 · 55.6%
Cl
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0741
eV/atom
形成能
-0.2884
eV/atom
校正后总能量
-27.0879
eV
原始总能量
-27.0879
eV

电子结构

间接带隙
0.8311
eV
直接带隙
0.8594
eV
费米能级态密度
-0.0849
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1363_spg8

分解产物

AuSe2Cl SeCl4 Se

计算时间

2024-09-24 00:37:39.226840

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: agm072394777).

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 agm072394777
data_agm072394777
_cell_length_a     5.57671
_cell_length_b     8.23373
_cell_length_c     8.81502
_cell_angle_alpha  113.10918
_cell_angle_beta   87.59129
_cell_angle_gamma  109.00062
_cell_volume       350.28247
_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 0.97058 0.97326 0.99629 1.00000
  Se1 Se 0.86051 0.27780 0.49170 1.00000
  Se2 Se 0.68103 0.04059 0.83823 1.00000
  Se3 Se 0.26083 0.90210 0.15155 1.00000
  Se4 Se 0.20656 0.75061 0.86492 1.00000
  Se5 Se 0.73208 0.19365 0.12760 1.00000
  Cl1 Cl 0.49368 0.30838 0.57940 1.00000
  Cl2 Cl 0.74423 0.95407 0.44016 1.00000
  Cl3 Cl 0.05050 0.59953 0.51015 1.00000
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