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Cd(FeCl4)2

Alexandria ALEX

Alex-ID: agm003524809 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cd(FeCl4)2
Alex-ID
agm003524809
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
357.78
ų
晶胞参数 a
6.2454
Å
晶胞参数 b
7.7593
Å
晶胞参数 c
7.7593
Å
α 角
72.91
°
β 角
85.60
°
γ 角
85.60
°

组成

元素组成（原子分数）
组成信息
化学式
Cd(FeCl4)2
Cd
1.00 · 9.1%
Fe
2.00 · 18.2%
Cl
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2662
eV/atom
校正后总能量
-41.8078
eV
原始总能量
-41.8078
eV

电子结构

间接带隙
1.0423
eV
直接带隙
1.1126
eV
费米能级态密度
-0.0190
总磁矩
10.0000
μB

其他信息

原型 ID

AB2C8_351_spg12

分解产物

Cd(FeCl4)2

计算时间

2022-03-14 00:57:34.861485

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: agm003524809).

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 agm003524809
data_agm003524809
_cell_length_a     6.24544
_cell_length_b     7.75927
_cell_length_c     7.75927
_cell_angle_alpha  72.91184
_cell_angle_beta   85.60114
_cell_angle_gamma  85.60114
_cell_volume       357.77776
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.63742 0.81076 0.81076 1.00000
  Fe2 Fe 0.36258 0.18924 0.18924 1.00000
  Cl1 Cl 0.23638 0.28940 0.91087 1.00000
  Cl2 Cl 0.76362 0.08913 0.71060 1.00000
  Cl3 Cl 0.27828 0.82098 0.82098 1.00000
  Cl4 Cl 0.72172 0.17902 0.17902 1.00000
  Cl5 Cl 0.23638 0.91087 0.28940 1.00000
  Cl6 Cl 0.76362 0.71060 0.08913 1.00000
  Cl7 Cl 0.75404 0.64350 0.64350 1.00000
  Cl8 Cl 0.24596 0.35650 0.35650 1.00000
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