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CsK2F3

Alexandria ALEX

Alex-ID: agm005642789 · 空间群: Cmcm (#63)

基础信息

化学式
CsK2F3
Alex-ID
agm005642789
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
292.82
ų
晶胞参数 a
4.4975
Å
晶胞参数 b
7.1815
Å
晶胞参数 c
9.5458
Å
α 角
90.00
°
β 角
90.00
°
γ 角
108.25
°

组成

元素组成(原子分数)
组成信息
化学式
CsK2F3
Cs
2.00 · 16.7%
K
4.00 · 33.3%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1388
eV/atom
形成能
-2.7877
eV/atom
校正后总能量
-48.0974
eV
原始总能量
-48.0974
eV

电子结构

间接带隙
4.9846
eV
直接带隙
4.9846
eV
费米能级态密度
0.0000
总磁矩
0.2835
μB

其他信息

原型 ID

AB2C3_1005_spg63

分解产物

KF CsF

计算时间

2023-08-17 19:41:46.100856

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: agm005642789).

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 agm005642789
data_agm005642789
_cell_length_a     4.49753
_cell_length_b     7.18153
_cell_length_c     9.54584
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  108.24807
_cell_volume       292.81705
_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 0.26156 0.52311 0.25000 1.00000
  Cs2 Cs 0.73844 0.47689 0.75000 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.51225 0.02451 0.25000 1.00000
  K4 K 0.48775 0.97549 0.75000 1.00000
  F1 F 0.61783 0.23565 0.03543 1.00000
  F2 F 0.07371 0.14741 0.75000 1.00000
  F3 F 0.61783 0.23565 0.46457 1.00000
  F4 F 0.92629 0.85259 0.25000 1.00000
  F5 F 0.38217 0.76435 0.96457 1.00000
  F6 F 0.38217 0.76435 0.53543 1.00000
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