K2WF8

Alexandria ALEX

Alex-ID: agm080956818 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

K2WF8

Alex-ID

agm080956818

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

206.81

Å³

晶胞参数 a

6.5854

晶胞参数 b

6.0043

晶胞参数 c

6.8724

α 角

115.90

β 角

118.66

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

K2WF8

2.00 · 18.2%

1.00 · 9.1%

8.00 · 72.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.9706

eV/atom

校正后总能量

-59.1982

原始总能量

-54.8472

电子结构

间接带隙

3.8633

直接带隙

3.8801

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_3530_spg2

分解产物

K2WF8

计算时间

2025-02-24 01:31:23

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: agm080956818).

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 agm080956818
data_agm080956818
_cell_length_a     6.58543
_cell_length_b     6.00426
_cell_length_c     6.87240
_cell_angle_alpha  115.89663
_cell_angle_beta   118.66246
_cell_angle_gamma  89.99375
_cell_volume       206.81365
_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 0.29514 0.83485 0.58836 1.00000
  K2 K 0.70496 0.24659 0.41161 1.00000
  W1 W 0.00000 0.10112 0.00001 1.00000
  F1 F 0.25719 0.92690 0.99773 1.00000
  F2 F 0.29218 0.39428 0.22447 1.00000
  F3 F 0.93693 0.39487 0.22950 1.00000
  F4 F 0.15965 0.07586 0.31426 1.00000
  F5 F 0.84035 0.76146 0.68614 1.00000
  F6 F 0.70779 0.16960 0.77518 1.00000
  F7 F 0.06303 0.16479 0.77019 1.00000
  F8 F 0.74278 0.92967 0.00256 1.00000

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