Rb4Hg2F9

Alexandria ALEX

Alex-ID: agm005641005 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Rb4Hg2F9

Alex-ID

agm005641005

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

647.72

Å³

晶胞参数 a

6.6718

晶胞参数 b

6.9667

晶胞参数 c

15.9404

α 角

85.38

β 角

89.99

γ 角

61.39

组成

元素组成（原子分数）

组成信息

化学式

Rb4Hg2F9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0169

eV/atom

形成能

-2.3459

eV/atom

校正后总能量

-105.1325

原始总能量

-105.1325

电子结构

间接带隙

0.0000

直接带隙

0.0041

费米能级态密度

12.5404

总磁矩

2.1635

μB

其他信息

原型 ID

A2B4C9_122_spg15

分解产物

Rb5Hg3F12 Rb3HgF6

计算时间

2023-06-17 02:27:18.575439

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: agm005641005).

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 agm005641005
data_agm005641005
_cell_length_a     6.67178
_cell_length_b     6.96672
_cell_length_c     15.94039
_cell_angle_alpha  85.37967
_cell_angle_beta   89.98503
_cell_angle_gamma  61.39125
_cell_volume       647.72218
_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
  Rb1 Rb 0.31810 0.39395 0.96910 1.00000
  Rb2 Rb 0.28776 0.39442 0.46906 1.00000
  Rb3 Rb 0.68190 0.60605 0.03090 1.00000
  Rb4 Rb 0.25049 0.31752 0.21159 1.00000
  Rb5 Rb 0.71224 0.60558 0.53094 1.00000
  Rb6 Rb 0.56795 0.68341 0.28847 1.00000
  Rb7 Rb 0.43205 0.31659 0.71153 1.00000
  Rb8 Rb 0.74951 0.68248 0.78841 1.00000
  Hg1 Hg 0.92399 0.05137 0.38244 1.00000
  Hg2 Hg 0.97499 0.94989 0.11789 1.00000
  Hg3 Hg 0.07601 0.94863 0.61756 1.00000
  Hg4 Hg 0.02501 0.05011 0.88211 1.00000
  F1 F 0.15353 0.28170 0.83441 1.00000
  F2 F 0.43592 0.71678 0.66573 1.00000
  F3 F 0.88533 0.00021 0.74979 1.00000
  F4 F 0.84647 0.71830 0.16559 1.00000
  F5 F 0.56408 0.28322 0.33427 1.00000
  F6 F 0.11467 0.99979 0.25021 1.00000
  F7 F 0.85348 0.78158 0.39397 1.00000
  F8 F 0.96576 0.33952 0.38161 1.00000
  F9 F 0.26225 0.82681 0.45257 1.00000
  F10 F 0.63483 0.21998 0.10628 1.00000
  F11 F 0.30438 0.66140 0.11812 1.00000
  F12 F 0.08970 0.17396 0.04837 1.00000
  F13 F 0.14652 0.21842 0.60603 1.00000
  F14 F 0.03424 0.66048 0.61839 1.00000
  F15 F 0.73775 0.17319 0.54743 1.00000
  F16 F 0.36517 0.78002 0.89372 1.00000
  F17 F 0.69562 0.33860 0.88188 1.00000
  F18 F 0.91030 0.82604 0.95163 1.00000

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