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KSeF3

Alexandria ALEX

Alex-ID: agm005751815 · 空间群: C2/m (#12)

基础信息

化学式
KSeF3
Alex-ID
agm005751815
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
201.30
ų
晶胞参数 a
4.5690
Å
晶胞参数 b
6.0650
Å
晶胞参数 c
7.9065
Å
α 角
67.61
°
β 角
84.07
°
γ 角
90.05
°

组成

元素组成(原子分数)
组成信息
化学式
KSeF3
K
2.00 · 20.0%
Se
2.00 · 20.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1593
eV/atom
形成能
-2.1614
eV/atom
校正后总能量
-39.3229
eV
原始总能量
-39.3229
eV

电子结构

间接带隙
1.7036
eV
直接带隙
1.7036
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1974_spg2

分解产物

K2SeF6 Se

计算时间

2023-07-03 21:09:41.869345

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: agm005751815).

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 agm005751815
data_agm005751815
_cell_length_a     4.56896
_cell_length_b     6.06500
_cell_length_c     7.90650
_cell_angle_alpha  67.60919
_cell_angle_beta   84.06612
_cell_angle_gamma  90.05009
_cell_volume       201.29836
_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 0.92668 0.65909 0.42061 1.00000
  K2 K 0.44521 0.35973 0.02466 1.00000
  Se1 Se 0.52781 0.10390 0.53262 1.00000
  Se2 Se 0.84408 0.91491 0.91265 1.00000
  F1 F 0.95941 0.06433 0.07023 1.00000
  F2 F 0.68798 0.25629 0.72431 1.00000
  F3 F 0.68390 0.76253 0.72096 1.00000
  F4 F 0.41269 0.41115 0.37496 1.00000
  F5 F 0.95918 0.60767 0.07031 1.00000
  F6 F 0.41247 0.95450 0.37503 1.00000
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