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AgAs2Cl

Alexandria ALEX

Alex-ID: agm002814830 · 空间群: I-42d (#122)

基础信息

化学式
AgAs2Cl
Alex-ID
agm002814830
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
177.96
ų
晶胞参数 a
3.8927
Å
晶胞参数 b
3.8927
Å
晶胞参数 c
12.0623
Å
α 角
80.71
°
β 角
80.71
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AgAs2Cl
As
4.00 · 50.0%
Ag
2.00 · 25.0%
Cl
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2947
eV/atom
形成能
-0.0939
eV/atom
校正后总能量
-27.5598
eV
原始总能量
-27.5598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3175
eV
费米能级态密度
2.8861
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_430_spg122

分解产物

AsCl3 Ag As

计算时间

2023-03-24 23:16:27.743404

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: agm002814830).

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 agm002814830
data_agm002814830
_cell_length_a     3.89274
_cell_length_b     3.89274
_cell_length_c     12.06228
_cell_angle_alpha  80.71417
_cell_angle_beta   80.71417
_cell_angle_gamma  90.00000
_cell_volume       177.96169
_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
  As1 As 0.68085 0.12500 0.25000 1.00000
  As2 As 0.06915 0.62500 0.25000 1.00000
  As3 As 0.37500 0.31915 0.75000 1.00000
  As4 As 0.87500 0.93085 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
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