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In(CuCl3)2

Alexandria ALEX

Alex-ID: agm005688769 · 空间群: C2/c (#15)

基础信息

化学式
In(CuCl3)2
Alex-ID
agm005688769
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
503.94
ų
晶胞参数 a
6.5008
Å
晶胞参数 b
9.0763
Å
晶胞参数 c
9.0763
Å
α 角
82.03
°
β 角
76.40
°
γ 角
76.40
°

组成

元素组成(原子分数)
组成信息
化学式
In(CuCl3)2
In
2.00 · 11.1%
Cu
4.00 · 22.2%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0377
eV/atom
形成能
-1.1151
eV/atom
校正后总能量
-57.2977
eV
原始总能量
-57.2977
eV

电子结构

间接带隙
0.0134
eV
直接带隙
0.0373
eV
费米能级态密度
10.8561
总磁矩
2.0486
μB

其他信息

原型 ID

AB2C6_847_spg15

分解产物

Cu3Cl4 CuCl2 InCl3

计算时间

2023-07-06 18:52:43.810763

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: agm005688769).

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 agm005688769
data_agm005688769
_cell_length_a     6.50084
_cell_length_b     9.07626
_cell_length_c     9.07626
_cell_angle_alpha  82.03493
_cell_angle_beta   76.39861
_cell_angle_gamma  76.39860
_cell_volume       503.94434
_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 0.25000 0.08446 0.91554 1.00000
  In2 In 0.75000 0.91554 0.08446 1.00000
  Cu1 Cu 0.33661 0.49052 0.67670 1.00000
  Cu2 Cu 0.16339 0.32330 0.50948 1.00000
  Cu3 Cu 0.66339 0.50948 0.32330 1.00000
  Cu4 Cu 0.83661 0.67670 0.49052 1.00000
  Cl1 Cl 0.46682 0.68406 0.53819 1.00000
  Cl2 Cl 0.03318 0.46181 0.31594 1.00000
  Cl3 Cl 0.53318 0.31594 0.46181 1.00000
  Cl4 Cl 0.96682 0.53819 0.68406 1.00000
  Cl5 Cl 0.84408 0.89416 0.34548 1.00000
  Cl6 Cl 0.65592 0.65452 0.10584 1.00000
  Cl7 Cl 0.15592 0.10584 0.65452 1.00000
  Cl8 Cl 0.34408 0.34548 0.89416 1.00000
  Cl9 Cl 0.14255 0.81949 0.95752 1.00000
  Cl10 Cl 0.35745 0.04248 0.18051 1.00000
  Cl11 Cl 0.85745 0.18051 0.04248 1.00000
  Cl12 Cl 0.64255 0.95752 0.81949 1.00000
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