K4Hg2F9

Alexandria ALEX

Alex-ID: agm005641280 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

K4Hg2F9

Alex-ID

agm005641280

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

604.54

Å³

晶胞参数 a

6.4174

晶胞参数 b

6.4799

晶胞参数 c

16.7357

α 角

89.64

β 角

90.00

γ 角

60.31

组成

元素组成（原子分数）

组成信息

化学式

K4Hg2F9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0299

eV/atom

形成能

-2.3515

eV/atom

校正后总能量

-106.3768

原始总能量

-106.3768

电子结构

间接带隙

0.0000

直接带隙

0.0050

费米能级态密度

14.8297

总磁矩

-0.0035

μB

其他信息

原型 ID

A2B4C9_0_spg9

分解产物

K5Hg3F12 K6HgF8 K2HgF5

计算时间

2023-06-17 03:19:50.091172

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: agm005641280).

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 agm005641280
data_agm005641280
_cell_length_a     6.41737
_cell_length_b     6.47993
_cell_length_c     16.73570
_cell_angle_alpha  89.63920
_cell_angle_beta   90.00482
_cell_angle_gamma  60.30697
_cell_volume       604.54040
_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 0.33636 0.33632 0.97558 1.00000
  K2 K 0.32742 0.33633 0.47559 1.00000
  K3 K 0.66364 0.66368 0.02442 1.00000
  K4 K 0.32460 0.32641 0.19339 1.00000
  K5 K 0.67258 0.66367 0.52441 1.00000
  K6 K 0.65112 0.67355 0.30665 1.00000
  K7 K 0.34888 0.32645 0.69335 1.00000
  K8 K 0.67540 0.67359 0.80661 1.00000
  Hg1 Hg 0.98134 0.01540 0.35517 1.00000
  Hg2 Hg 0.99670 0.98454 0.14488 1.00000
  Hg3 Hg 0.01866 0.98460 0.64483 1.00000
  Hg4 Hg 0.00330 0.01546 0.85512 1.00000
  F1 F 0.03252 0.25572 0.76737 1.00000
  F2 F 0.28841 0.74430 0.73251 1.00000
  F3 F 0.76628 0.99990 0.74994 1.00000
  F4 F 0.96748 0.74428 0.23263 1.00000
  F5 F 0.71159 0.25570 0.26749 1.00000
  F6 F 0.23372 0.00010 0.25006 1.00000
  F7 F 0.70317 0.95347 0.41186 1.00000
  F8 F 0.95394 0.35355 0.40891 1.00000
  F9 F 0.29979 0.73472 0.41277 1.00000
  F10 F 0.65648 0.04639 0.08822 1.00000
  F11 F 0.30743 0.64643 0.09112 1.00000
  F12 F 0.03442 0.26515 0.08726 1.00000
  F13 F 0.29683 0.04653 0.58814 1.00000
  F14 F 0.04606 0.64645 0.59109 1.00000
  F15 F 0.70021 0.26528 0.58723 1.00000
  F16 F 0.34352 0.95361 0.91178 1.00000
  F17 F 0.69257 0.35357 0.90888 1.00000
  F18 F 0.96558 0.73485 0.91274 1.00000

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