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Cs(Ag3I4)2

Alexandria ALEX

Alex-ID: agm072188677 · 空间群: R-3 (#148)

基础信息

化学式
Cs(Ag3I4)2
Alex-ID
agm072188677
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
629.95
ų
晶胞参数 a
8.9627
Å
晶胞参数 b
8.9627
Å
晶胞参数 c
8.9627
Å
α 角
71.67
°
β 角
71.67
°
γ 角
71.67
°

组成

元素组成(原子分数)
组成信息
化学式
Cs(Ag3I4)2
Cs
1.00 · 6.7%
Ag
6.00 · 40.0%
I
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0391
eV/atom
形成能
-0.3813
eV/atom
校正后总能量
-36.0839
eV
原始总能量
-36.0839
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
14.6329
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_62_spg148

分解产物

CsI3 Cs2AgI3 AgI

计算时间

2024-10-04 23:03:57.065171

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: agm072188677).

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 agm072188677
data_agm072188677
_cell_length_a     8.96274
_cell_length_b     8.96274
_cell_length_c     8.96274
_cell_angle_alpha  71.67206
_cell_angle_beta   71.67206
_cell_angle_gamma  71.67206
_cell_volume       629.95050
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.13846 0.47645 0.35098 1.00000
  Ag2 Ag 0.35098 0.13846 0.47645 1.00000
  Ag3 Ag 0.47645 0.35098 0.13846 1.00000
  Ag4 Ag 0.86154 0.52355 0.64902 1.00000
  Ag5 Ag 0.64902 0.86154 0.52355 1.00000
  Ag6 Ag 0.52355 0.64902 0.86154 1.00000
  I1 I 0.20658 0.20658 0.20658 1.00000
  I2 I 0.79342 0.79342 0.79342 1.00000
  I3 I 0.68192 0.18275 0.35977 1.00000
  I4 I 0.35977 0.68192 0.18275 1.00000
  I5 I 0.18275 0.35977 0.68192 1.00000
  I6 I 0.31808 0.81725 0.64023 1.00000
  I7 I 0.64023 0.31808 0.81725 1.00000
  I8 I 0.81725 0.64023 0.31808 1.00000
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