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K3MnF8

Alexandria ALEX

Alex-ID: agm005996583 · 空间群: C222 (#21)

基础信息

化学式
K3MnF8
Alex-ID
agm005996583
元素数
3
位点数
12
空间群
C222 (#21)
晶系
orthorhombic
体积
266.17
ų
晶胞参数 a
6.5568
Å
晶胞参数 b
6.5568
Å
晶胞参数 c
7.7902
Å
α 角
90.00
°
β 角
90.00
°
γ 角
127.37
°

组成

元素组成(原子分数)
组成信息
化学式
K3MnF8
K
3.00 · 25.0%
Mn
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1027
eV/atom
形成能
-2.6308
eV/atom
校正后总能量
-55.4102
eV
原始总能量
-53.7294
eV

电子结构

间接带隙
0.0431
eV
直接带隙
0.1867
eV
费米能级态密度
6.7745
总磁矩
4.2673
μB

其他信息

原型 ID

AB3C8_206_spg21

分解产物

KF3 K2MnF6 KF

计算时间

2023-09-08 02:57:55.351410

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: agm005996583).

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 agm005996583
data_agm005996583
_cell_length_a     6.55680
_cell_length_b     6.55680
_cell_length_c     7.79022
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.36840
_cell_volume       266.17259
_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 0.50000 0.27426 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.72574 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  F1 F 0.65684 0.34316 0.50000 1.00000
  F2 F 0.72856 0.27144 0.00000 1.00000
  F3 F 0.71438 0.72257 0.67367 1.00000
  F4 F 0.72257 0.71438 0.32633 1.00000
  F5 F 0.27743 0.28562 0.32633 1.00000
  F6 F 0.28562 0.27743 0.67367 1.00000
  F7 F 0.27144 0.72856 0.00000 1.00000
  F8 F 0.34316 0.65684 0.50000 1.00000
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