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In7Cl9

Alexandria ALEX

Alex-ID: agm005231377 · 空间群: Pa-3 (#205)

Alexandria Database API

基础信息

化学式
In7Cl9
Alex-ID
agm005231377
元素数
2
位点数
64
空间群
Pa-3 (#205)
晶系
cubic
体积
1,909.44
ų
晶胞参数 a
12.4061
Å
晶胞参数 b
12.4061
Å
晶胞参数 c
12.4061
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
In7Cl9
In
28.00 · 43.8%
Cl
36.00 · 56.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2204
eV/atom
校正后总能量
-200.7941
eV
原始总能量
-200.7941
eV

电子结构

间接带隙
2.1612
eV
直接带隙
2.1612
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A7B9_0_spg205

分解产物

In7Cl9

计算时间

2023-01-01 22:41:51.389680

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: agm005231377).

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 agm005231377
data_agm005231377
_cell_length_a     12.40610
_cell_length_b     12.40610
_cell_length_c     12.40610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1909.43973
_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
  In1 In 0.81771 0.43381 0.32931 1.00000
  In2 In 0.31771 0.06619 0.67069 1.00000
  In3 In 0.18229 0.93381 0.17069 1.00000
  In4 In 0.06619 0.67069 0.31771 1.00000
  In5 In 0.17069 0.18229 0.93381 1.00000
  In6 In 0.67069 0.31771 0.06619 1.00000
  In7 In 0.43381 0.32931 0.81771 1.00000
  In8 In 0.32931 0.81771 0.43381 1.00000
  In9 In 0.93381 0.17069 0.18229 1.00000
  In10 In 0.56619 0.82931 0.68229 1.00000
  In11 In 0.82931 0.68229 0.56619 1.00000
  In12 In 0.68229 0.56619 0.82931 1.00000
  In13 In 0.18229 0.56619 0.67069 1.00000
  In14 In 0.68229 0.93381 0.32931 1.00000
  In15 In 0.81771 0.06619 0.82931 1.00000
  In16 In 0.93381 0.32931 0.68229 1.00000
  In17 In 0.82931 0.81771 0.06619 1.00000
  In18 In 0.32931 0.68229 0.93381 1.00000
  In19 In 0.56619 0.67069 0.18229 1.00000
  In20 In 0.67069 0.18229 0.56619 1.00000
  In21 In 0.06619 0.82931 0.81771 1.00000
  In22 In 0.43381 0.17069 0.31771 1.00000
  In23 In 0.17069 0.31771 0.43381 1.00000
  In24 In 0.31771 0.43381 0.17069 1.00000
  In25 In 0.50000 0.50000 0.50000 1.00000
  In26 In 0.50000 0.00000 0.00000 1.00000
  In27 In 0.00000 0.00000 0.50000 1.00000
  In28 In 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.95055 0.19602 0.45697 1.00000
  Cl2 Cl 0.45055 0.30398 0.54303 1.00000
  Cl3 Cl 0.04945 0.69602 0.04303 1.00000
  Cl4 Cl 0.30398 0.54303 0.45055 1.00000
  Cl5 Cl 0.04303 0.04945 0.69602 1.00000
  Cl6 Cl 0.54303 0.45055 0.30398 1.00000
  Cl7 Cl 0.19602 0.45697 0.95055 1.00000
  Cl8 Cl 0.45697 0.95055 0.19602 1.00000
  Cl9 Cl 0.69602 0.04303 0.04945 1.00000
  Cl10 Cl 0.80398 0.95697 0.54945 1.00000
  Cl11 Cl 0.95697 0.54945 0.80398 1.00000
  Cl12 Cl 0.54945 0.80398 0.95697 1.00000
  Cl13 Cl 0.04945 0.80398 0.54303 1.00000
  Cl14 Cl 0.54945 0.69602 0.45697 1.00000
  Cl15 Cl 0.95055 0.30398 0.95697 1.00000
  Cl16 Cl 0.83207 0.66793 0.33207 1.00000
  Cl17 Cl 0.69602 0.45697 0.54945 1.00000
  Cl18 Cl 0.45697 0.54945 0.69602 1.00000
  Cl19 Cl 0.80398 0.54303 0.04945 1.00000
  Cl20 Cl 0.54303 0.04945 0.80398 1.00000
  Cl21 Cl 0.30398 0.95697 0.95055 1.00000
  Cl22 Cl 0.19602 0.04303 0.45055 1.00000
  Cl23 Cl 0.04303 0.45055 0.19602 1.00000
  Cl24 Cl 0.45055 0.19602 0.04303 1.00000
  Cl25 Cl 0.16793 0.33207 0.66793 1.00000
  Cl26 Cl 0.33207 0.66793 0.16793 1.00000
  Cl27 Cl 0.66793 0.16793 0.33207 1.00000
  Cl28 Cl 0.83207 0.83207 0.83207 1.00000
  Cl29 Cl 0.00000 0.00000 0.00000 1.00000
  Cl30 Cl 0.50000 0.00000 0.50000 1.00000
  Cl31 Cl 0.50000 0.50000 0.00000 1.00000
  Cl32 Cl 0.00000 0.50000 0.50000 1.00000
  Cl33 Cl 0.16793 0.16793 0.16793 1.00000
  Cl34 Cl 0.33207 0.83207 0.66793 1.00000
  Cl35 Cl 0.66793 0.33207 0.83207 1.00000
  Cl36 Cl 0.95697 0.95055 0.30398 1.00000
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