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Cd3ClF5

Alexandria ALEX

Alex-ID: agm003563243 · 空间群: C2/m (#12)

基础信息

化学式
Cd3ClF5
Alex-ID
agm003563243
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
314.80
ų
晶胞参数 a
6.5355
Å
晶胞参数 b
6.5355
Å
晶胞参数 c
8.6146
Å
α 角
71.22
°
β 角
71.22
°
γ 角
68.22
°

组成

元素组成(原子分数)
组成信息
化学式
Cd3ClF5
Cd
6.00 · 33.3%
Cl
2.00 · 11.1%
F
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0454
eV/atom
形成能
-2.2841
eV/atom
校正后总能量
-63.3678
eV
原始总能量
-63.3678
eV

电子结构

间接带隙
2.5935
eV
直接带隙
2.5935
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_191_spg12

分解产物

CdClF CdF2

计算时间

2022-03-24 21:10:13.331658

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: agm003563243).

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 agm003563243
data_agm003563243
_cell_length_a     6.53545
_cell_length_b     6.53545
_cell_length_c     8.61456
_cell_angle_alpha  71.22060
_cell_angle_beta   71.22060
_cell_angle_gamma  68.22094
_cell_volume       314.79723
_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 0.67049 0.67049 0.83034 1.00000
  Cd2 Cd 0.63916 0.63916 0.30843 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  Cd4 Cd 0.00000 0.00000 0.50000 1.00000
  Cd5 Cd 0.32951 0.32951 0.16966 1.00000
  Cd6 Cd 0.36084 0.36084 0.69157 1.00000
  Cl1 Cl 0.12457 0.12457 0.68904 1.00000
  Cl2 Cl 0.87543 0.87543 0.31096 1.00000
  F1 F 0.96437 0.34989 0.31884 1.00000
  F2 F 0.31368 0.68632 0.00000 1.00000
  F3 F 0.76687 0.76687 0.02690 1.00000
  F4 F 0.42209 0.42209 0.37695 1.00000
  F5 F 0.57791 0.57791 0.62305 1.00000
  F6 F 0.23313 0.23313 0.97310 1.00000
  F7 F 0.34989 0.96437 0.31884 1.00000
  F8 F 0.68632 0.31368 0.00000 1.00000
  F9 F 0.03563 0.65011 0.68116 1.00000
  F10 F 0.65011 0.03563 0.68116 1.00000
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