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CsIn5I6

Alexandria ALEX

Alex-ID: agm006128317 · 空间群: C2/m (#12)

基础信息

化学式
CsIn5I6
Alex-ID
agm006128317
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
551.01
ų
晶胞参数 a
8.7532
Å
晶胞参数 b
8.7532
Å
晶胞参数 c
8.7595
Å
α 角
99.58
°
β 角
99.58
°
γ 角
119.55
°

组成

元素组成(原子分数)
组成信息
化学式
CsIn5I6
Cs
1.00 · 8.3%
I
6.00 · 50.0%
In
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0136
eV/atom
形成能
-0.6139
eV/atom
校正后总能量
-31.3719
eV
原始总能量
-31.3719
eV

电子结构

间接带隙
1.8844
eV
直接带隙
1.8844
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

InI CsI

计算时间

2023-08-28 02:32:04.778000

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: agm006128317).

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 agm006128317
data_agm006128317
_cell_length_a     8.75322
_cell_length_b     8.75322
_cell_length_c     8.75948
_cell_angle_alpha  99.58425
_cell_angle_beta   99.58426
_cell_angle_gamma  119.54532
_cell_volume       551.01445
_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
  I1 I 0.44165 0.08920 0.26386 1.00000
  I2 I 0.91080 0.55835 0.73614 1.00000
  I3 I 0.27364 0.27364 0.75242 1.00000
  I4 I 0.72636 0.72636 0.24758 1.00000
  I5 I 0.08920 0.44165 0.26386 1.00000
  I6 I 0.55835 0.91080 0.73614 1.00000
  In1 In 0.83710 0.16290 0.50000 1.00000
  In2 In 0.66717 0.33283 1.00000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.33283 0.66717 0.00000 1.00000
  In5 In 0.16290 0.83710 0.50000 1.00000
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