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AgAs4Cl

Alexandria ALEX

Alex-ID: agm005441655 · 空间群: F-43m (#216)

基础信息

化学式
AgAs4Cl
Alex-ID
agm005441655
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
144.99
ų
晶胞参数 a
5.8968
Å
晶胞参数 b
5.8968
Å
晶胞参数 c
5.8968
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
AgAs4Cl
Ag
1.00 · 16.7%
As
4.00 · 66.7%
Cl
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.3603
eV/atom
形成能
0.1012
eV/atom
校正后总能量
-22.0959
eV
原始总能量
-22.0958
eV

电子结构

间接带隙
0.3545
eV
直接带隙
0.8683
eV
费米能级态密度
0.9514
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

AsCl3 Ag As

计算时间

2023-03-19 08:37:38.105967

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: agm005441655).

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 agm005441655
data_agm005441655
_cell_length_a     5.89679
_cell_length_b     5.89679
_cell_length_c     5.89679
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       144.98786
_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 0.00000 0.00000 1.00000
  As1 As 0.81634 0.39455 0.39455 1.00000
  As2 As 0.39455 0.39455 0.81634 1.00000
  As3 As 0.39455 0.81634 0.39455 1.00000
  As4 As 0.39455 0.39455 0.39455 1.00000
  Cl1 Cl 0.75000 0.75000 0.75000 1.00000
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