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KCu2SiF8

Alexandria ALEX

Alex-ID: agm004909243 · 空间群: P-1 (#2)

基础信息

化学式
KCu2SiF8
Alex-ID
agm004909243
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
173.03
ų
晶胞参数 a
4.8880
Å
晶胞参数 b
5.0223
Å
晶胞参数 c
7.3881
Å
α 角
84.91
°
β 角
75.66
°
γ 角
97.09
°

组成

元素组成(原子分数)
组成信息
化学式
KCu2SiF8
K
1.00 · 8.3%
Cu
2.00 · 16.7%
Si
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0855
eV/atom
形成能
-2.6146
eV/atom
校正后总能量
-57.5849
eV
原始总能量
-57.5849
eV

电子结构

间接带隙
0.2661
eV
直接带隙
0.3080
eV
费米能级态密度
2.5757
总磁矩
1.0000
μB

其他信息

原型 ID

ABC2D8_581_spg2

分解产物

K2SiF6 Cu7F12 Cu SiF4

计算时间

2022-12-23 03:40:47.406497

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: agm004909243).

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 agm004909243
data_agm004909243
_cell_length_a     4.88803
_cell_length_b     5.02235
_cell_length_c     7.38807
_cell_angle_alpha  84.91309
_cell_angle_beta   75.65974
_cell_angle_gamma  97.08666
_cell_volume       173.03287
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.36760 0.50081 0.71853 1.00000
  Cu2 Cu 0.63240 0.49919 0.28147 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  F1 F 0.10225 0.82512 0.17151 1.00000
  F2 F 0.69873 0.75796 0.04237 1.00000
  F3 F 0.82054 0.18544 0.16658 1.00000
  F4 F 0.89775 0.17488 0.82849 1.00000
  F5 F 0.30127 0.24204 0.95763 1.00000
  F6 F 0.17946 0.81456 0.83342 1.00000
  F7 F 0.43274 0.72057 0.46912 1.00000
  F8 F 0.56726 0.27943 0.53088 1.00000
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