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Cs4In3I10

Alexandria ALEX

Alex-ID: agm005586232 · 空间群: I4/mmm (#139)

基础信息

化学式
Cs4In3I10
Alex-ID
agm005586232
元素数
3
位点数
17
空间群
I4/mmm (#139)
晶系
tetragonal
体积
832.65
ų
晶胞参数 a
6.1387
Å
晶胞参数 b
6.1387
Å
晶胞参数 c
22.5184
Å
α 角
97.83
°
β 角
97.83
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4In3I10
Cs
4.00 · 23.5%
In
3.00 · 17.6%
I
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.0218
eV/atom
形成能
-0.9904
eV/atom
校正后总能量
-44.0728
eV
原始总能量
-44.0728
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
2.0148
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C10_3_spg139

分解产物

CsInI4 InI CsI

计算时间

2023-06-09 01:29:07.660459

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: agm005586232).

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 agm005586232
data_agm005586232
_cell_length_a     6.13867
_cell_length_b     6.13867
_cell_length_c     22.51835
_cell_angle_alpha  97.83402
_cell_angle_beta   97.83401
_cell_angle_gamma  90.00000
_cell_volume       832.64983
_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 0.56785 0.56785 0.13571 1.00000
  Cs2 Cs 0.43215 0.43215 0.86429 1.00000
  Cs3 Cs 0.30045 0.30045 0.60091 1.00000
  Cs4 Cs 0.69955 0.69955 0.39909 1.00000
  In1 In 0.14300 0.14300 0.28599 1.00000
  In2 In 0.85700 0.85700 0.71401 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  I1 I 0.13921 0.63921 0.27843 1.00000
  I2 I 0.06935 0.06935 0.13870 1.00000
  I3 I 0.63921 0.13921 0.27843 1.00000
  I4 I 0.86079 0.36079 0.72157 1.00000
  I5 I 0.36079 0.86079 0.72157 1.00000
  I6 I 0.93065 0.93065 0.86130 1.00000
  I7 I 0.21246 0.21246 0.42492 1.00000
  I8 I 0.78754 0.78754 0.57508 1.00000
  I9 I 0.00000 0.50000 0.00000 1.00000
  I10 I 0.50000 0.00000 0.00000 1.00000
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