K3SiF8

Alexandria ALEX

Alex-ID: agm005964511 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

K3SiF8

Alex-ID

agm005964511

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

377.17

Å³

晶胞参数 a

6.7895

晶胞参数 b

8.0091

晶胞参数 c

8.0091

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3SiF8

6.00 · 25.0%

2.00 · 8.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0833

eV/atom

形成能

-3.0575

eV/atom

校正后总能量

-113.5670

原始总能量

-113.5670

电子结构

间接带隙

0.0000

直接带隙

0.0056

费米能级态密度

30.8737

总磁矩

2.3830

μB

其他信息

原型 ID

AB3C8_230_spg186

分解产物

KF3 K2SiF6 KF

计算时间

2023-09-08 02:39:07.485965

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: agm005964511).

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 agm005964511
data_agm005964511
_cell_length_a     6.78952
_cell_length_b     8.00912
_cell_length_c     8.00913
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.17270
_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 0.71356 0.68426 0.84213 1.00000
  K2 K 0.71356 0.15787 0.31574 1.00000
  K3 K 0.71356 0.15787 0.84213 1.00000
  K4 K 0.21356 0.31574 0.15787 1.00000
  K5 K 0.21356 0.84213 0.68426 1.00000
  K6 K 0.21356 0.84213 0.15787 1.00000
  Si1 Si 0.15024 0.33333 0.66667 1.00000
  Si2 Si 0.65024 0.66667 0.33333 1.00000
  F1 F 0.00328 0.13065 0.56533 1.00000
  F2 F 0.00328 0.43467 0.86935 1.00000
  F3 F 0.00328 0.43467 0.56533 1.00000
  F4 F 0.50328 0.86935 0.43467 1.00000
  F5 F 0.50328 0.56533 0.13065 1.00000
  F6 F 0.50328 0.56533 0.43467 1.00000
  F7 F 0.79136 0.46060 0.23030 1.00000
  F8 F 0.79136 0.76970 0.53940 1.00000
  F9 F 0.79136 0.76970 0.23030 1.00000
  F10 F 0.29136 0.53940 0.76970 1.00000
  F11 F 0.29136 0.23030 0.46060 1.00000
  F12 F 0.29136 0.23030 0.76970 1.00000
  F13 F 0.62744 0.33333 0.66667 1.00000
  F14 F 0.12744 0.66667 0.33333 1.00000
  F15 F 0.97072 0.00000 0.00000 1.00000
  F16 F 0.47072 0.00000 0.00000 1.00000

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