KF4

Alexandria ALEX

Alex-ID: agm077728779 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

KF4

Alex-ID

agm077728779

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

538.06

Å³

晶胞参数 a

9.5510

晶胞参数 b

8.6719

晶胞参数 c

8.6705

α 角

107.32

β 角

111.54

γ 角

111.55

组成

元素组成（原子分数）

组成信息

化学式

KF4

6.00 · 20.0%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.0680

eV/atom

形成能

-1.4938

eV/atom

校正后总能量

-85.5201

原始总能量

-85.5201

电子结构

间接带隙

1.1996

直接带隙

1.1996

费米能级态密度

-0.0098

总磁矩

6.0438

μB

其他信息

原型 ID

AB4_2340_spg161

分解产物

KF3 KF5

计算时间

2025-01-12 19:18:03

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: agm077728779).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm077728779
data_agm077728779
_cell_length_a     9.55101
_cell_length_b     8.67189
_cell_length_c     8.67047
_cell_angle_alpha  107.31808
_cell_angle_beta   111.53683
_cell_angle_gamma  111.55334
_cell_volume       538.06424
_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 0.01560 0.00579 0.46971 1.00000
  K2 K 0.54592 0.53010 0.53586 1.00000
  K3 K 0.00988 0.46409 0.99421 1.00000
  K4 K 0.51013 0.99427 0.46414 1.00000
  K5 K 0.51593 0.46965 0.00569 1.00000
  K6 K 0.04615 0.53587 0.53015 1.00000
  F1 F 0.82276 0.62974 0.34212 1.00000
  F2 F 0.48098 0.65833 0.28780 1.00000
  F3 F 0.19304 0.71218 0.37019 1.00000
  F4 F 0.69262 0.37017 0.71245 1.00000
  F5 F 0.32236 0.34234 0.62977 1.00000
  F6 F 0.98025 0.28763 0.65801 1.00000
  F7 F 0.26470 0.79583 0.04630 1.00000
  F8 F 0.21794 0.95357 0.74943 1.00000
  F9 F 0.46861 0.25025 0.20415 1.00000
  F10 F 0.96879 0.20426 0.25011 1.00000
  F11 F 0.76484 0.04608 0.79580 1.00000
  F12 F 0.71844 0.74976 0.95388 1.00000
  F13 F 0.28199 0.38777 0.12337 1.00000
  F14 F 0.15846 0.87680 0.26438 1.00000
  F15 F 0.89431 0.73545 0.61269 1.00000
  F16 F 0.39458 0.61309 0.73595 1.00000
  F17 F 0.78175 0.12340 0.38722 1.00000
  F18 F 0.65826 0.26372 0.87675 1.00000
  F19 F 0.32504 0.71408 0.91896 1.00000
  F20 F 0.40567 0.08079 0.79490 1.00000
  F21 F 0.61091 0.20491 0.28604 1.00000
  F22 F 0.11118 0.28632 0.20485 1.00000
  F23 F 0.82510 0.91870 0.71392 1.00000
  F24 F 0.90608 0.79506 0.08119 1.00000

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