K2CdFeF7

Alexandria ALEX

Alex-ID: agm022034366 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

K2CdFeF7

Alex-ID

agm022034366

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

365.74

Å³

晶胞参数 a

7.9991

晶胞参数 b

7.9991

晶胞参数 c

7.9991

α 角

120.91

β 角

117.51

γ 角

91.40

组成

元素组成（原子分数）

组成信息

化学式

K2CdFeF7

4.00 · 18.2%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.8677

eV/atom

校正后总能量

-106.1576

原始总能量

-100.6916

电子结构

间接带隙

3.5570

直接带隙

3.5570

费米能级态密度

0.0000

总磁矩

9.9948

μB

其他信息

原型 ID

ABC2D7_14_spg74

分解产物

K2FeF5 CdF2

计算时间

2024-12-10 19:14:06

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: agm022034366).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm022034366
data_agm022034366
_cell_length_a     7.99913
_cell_length_b     7.99913
_cell_length_c     7.99913
_cell_angle_alpha  120.91225
_cell_angle_beta   117.50570
_cell_angle_gamma  91.40036
_cell_volume       365.73721
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  F1 F 0.87205 0.58138 0.29068 1.00000
  F2 F 0.20930 0.91862 0.29068 1.00000
  F3 F 0.17425 0.79302 0.74598 1.00000
  F4 F 0.45296 0.70698 0.38124 1.00000
  F5 F 0.45296 0.07173 0.74598 1.00000
  F6 F 0.17425 0.42827 0.38124 1.00000
  F7 F 0.82575 0.57173 0.61876 1.00000
  F8 F 0.54704 0.92827 0.25402 1.00000
  F9 F 0.54704 0.29302 0.61876 1.00000
  F10 F 0.82575 0.20698 0.25402 1.00000
  F11 F 0.37047 0.25000 0.12047 1.00000
  F12 F 0.12795 0.41862 0.70932 1.00000
  F13 F 0.79070 0.08138 0.70932 1.00000
  F14 F 0.62953 0.75000 0.87953 1.00000

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