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K3Cd2F7

Alexandria ALEX

Alex-ID: agm002149094 · 空间群: I4/mmm (#139)

基础信息

化学式
K3Cd2F7
Alex-ID
agm002149094
元素数
3
位点数
12
空间群
I4/mmm (#139)
晶系
tetragonal
体积
222.57
ų
晶胞参数 a
4.4722
Å
晶胞参数 b
4.4722
Å
晶胞参数 c
11.5684
Å
α 角
101.15
°
β 角
101.15
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
K3Cd2F7
K
3.00 · 25.0%
F
7.00 · 58.3%
Cd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0215
eV/atom
形成能
-2.7502
eV/atom
校正后总能量
-48.0999
eV
原始总能量
-48.0999
eV

电子结构

间接带隙
3.5332
eV
直接带隙
4.2815
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_1_spg139

分解产物

K2CdF4 KCdF3

计算时间

2018-06-12 13:53:20

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: agm002149094).

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 agm002149094
data_agm002149094
_cell_length_a     4.47225
_cell_length_b     4.47225
_cell_length_c     11.56841
_cell_angle_alpha  101.14523
_cell_angle_beta   101.14523
_cell_angle_gamma  89.99421
_cell_volume       222.56771
_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
  K1 K 0.31520 0.31520 0.63041 1.00000
  K2 K 0.68480 0.68480 0.36959 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
  F2 F 0.40257 0.90308 0.80376 1.00000
  F3 F 0.90308 0.40257 0.80376 1.00000
  F4 F 0.59743 0.09692 0.19624 1.00000
  F5 F 0.09692 0.59743 0.19624 1.00000
  F6 F 0.19960 0.19960 0.40099 1.00000
  F7 F 0.80040 0.80040 0.59901 1.00000
  Cd1 Cd 0.10022 0.10022 0.20171 1.00000
  Cd2 Cd 0.89978 0.89978 0.79829 1.00000
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