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Cs(FeI3)2

Alexandria ALEX

Alex-ID: agm005659296 · 空间群: C2/c (#15)

基础信息

化学式
Cs(FeI3)2
Alex-ID
agm005659296
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
934.46
ų
晶胞参数 a
7.1978
Å
晶胞参数 b
11.4522
Å
晶胞参数 c
11.4522
Å
α 角
95.62
°
β 角
86.03
°
γ 角
86.03
°

组成

元素组成(原子分数)
组成信息
化学式
Cs(FeI3)2
Cs
2.00 · 11.1%
Fe
4.00 · 22.2%
I
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0448
eV/atom
形成能
-0.4693
eV/atom
校正后总能量
-62.6126
eV
原始总能量
-62.6126
eV

电子结构

间接带隙
0.0563
eV
直接带隙
0.0624
eV
费米能级态密度
9.4198
总磁矩
18.0000
μB

其他信息

原型 ID

AB2C6_981_spg15

分解产物

CsFeI4 FeI2

计算时间

2023-07-12 08:50:03.625553

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: agm005659296).

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 agm005659296
data_agm005659296
_cell_length_a     7.19778
_cell_length_b     11.45222
_cell_length_c     11.45222
_cell_angle_alpha  95.62455
_cell_angle_beta   86.02874
_cell_angle_gamma  86.02875
_cell_volume       934.46022
_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 0.25000 0.12841 0.87159 1.00000
  Cs2 Cs 0.75000 0.87159 0.12841 1.00000
  Fe1 Fe 0.28064 0.63156 0.77223 1.00000
  Fe2 Fe 0.21936 0.22777 0.36844 1.00000
  Fe3 Fe 0.71936 0.36844 0.22777 1.00000
  Fe4 Fe 0.78064 0.77223 0.63156 1.00000
  I1 I 0.43939 0.71335 0.58597 1.00000
  I2 I 0.06061 0.41403 0.28665 1.00000
  I3 I 0.56061 0.28665 0.41403 1.00000
  I4 I 0.93939 0.58597 0.71335 1.00000
  I5 I 0.93941 0.81028 0.43706 1.00000
  I6 I 0.56059 0.56294 0.18972 1.00000
  I7 I 0.06059 0.18972 0.56294 1.00000
  I8 I 0.43941 0.43706 0.81028 1.00000
  I9 I 0.25929 0.78780 0.95117 1.00000
  I10 I 0.24071 0.04883 0.21220 1.00000
  I11 I 0.74071 0.21220 0.04883 1.00000
  I12 I 0.75929 0.95117 0.78780 1.00000
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