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Cs4K2YFeF12

Alexandria ALEX

Alex-ID: agm011361532 · 空间群: R-3m (#166)

基础信息

化学式
Cs4K2YFeF12
Alex-ID
agm011361532
元素数
5
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
463.77
ų
晶胞参数 a
12.7979
Å
晶胞参数 b
12.7979
Å
晶胞参数 c
12.7979
Å
α 角
29.99
°
β 角
29.99
°
γ 角
29.99
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4K2YFeF12
Cs
4.00 · 20.0%
K
2.00 · 10.0%
Y
1.00 · 5.0%
Fe
1.00 · 5.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0174
eV/atom
形成能
-3.2883
eV/atom
校正后总能量
-103.3681
eV
原始总能量
-100.6351
eV

电子结构

间接带隙
4.0749
eV
直接带隙
4.0794
eV
费米能级态密度
0.0000
总磁矩
4.9991
μB

其他信息

原型 ID

ABC2D4E12_18_spg166

分解产物

K3FeF6 Cs3FeF6 Cs2KYF6

计算时间

2025-03-01 01:47:32

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: agm011361532).

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 agm011361532
data_agm011361532
_cell_length_a     12.79788
_cell_length_b     12.79788
_cell_length_c     12.79788
_cell_angle_alpha  29.98595
_cell_angle_beta   29.98595
_cell_angle_gamma  29.98595
_cell_volume       463.77010
_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
  Cs1 Cs 0.70249 0.70249 0.70249 1.00000
  Cs2 Cs 0.29751 0.29751 0.29751 1.00000
  Cs3 Cs 0.85972 0.85972 0.85972 1.00000
  Cs4 Cs 0.14028 0.14028 0.14028 1.00000
  K1 K 0.58927 0.58927 0.58927 1.00000
  K2 K 0.41073 0.41073 0.41073 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  F1 F 0.81180 0.39114 0.39114 1.00000
  F2 F 0.39114 0.39114 0.81180 1.00000
  F3 F 0.39114 0.81180 0.39114 1.00000
  F4 F 0.18820 0.60886 0.60886 1.00000
  F5 F 0.60886 0.60886 0.18820 1.00000
  F6 F 0.60886 0.18820 0.60886 1.00000
  F7 F 0.71634 0.19194 0.19194 1.00000
  F8 F 0.19194 0.19194 0.71634 1.00000
  F9 F 0.19194 0.71634 0.19194 1.00000
  F10 F 0.28366 0.80806 0.80806 1.00000
  F11 F 0.80806 0.80806 0.28366 1.00000
  F12 F 0.80806 0.28366 0.80806 1.00000
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