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RbNaHg2F8

Alexandria ALEX

Alex-ID: agm004882002 · 空间群: I-4m2 (#119)

基础信息

化学式
RbNaHg2F8
Alex-ID
agm004882002
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
189.41
ų
晶胞参数 a
5.9482
Å
晶胞参数 b
5.9482
Å
晶胞参数 c
6.8081
Å
α 角
115.90
°
β 角
115.90
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbNaHg2F8
Rb
1.00 · 8.3%
Na
1.00 · 8.3%
Hg
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1360
eV/atom
形成能
-1.8896
eV/atom
校正后总能量
-37.0477
eV
原始总能量
-37.0477
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.9161
总磁矩
2.0524
μB

其他信息

原型 ID

ABC2D8_21_spg119

分解产物

NaHgF4 RbHgF4

计算时间

2022-12-22 22:14:33.527989

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: agm004882002).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004882002
data_agm004882002
_cell_length_a     5.94819
_cell_length_b     5.94819
_cell_length_c     6.80810
_cell_angle_alpha  115.90286
_cell_angle_beta   115.90286
_cell_angle_gamma  90.00000
_cell_volume       189.41137
_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 0.75000 0.25000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
  F1 F 0.89107 0.83523 0.23630 1.00000
  F2 F 0.34523 0.40107 0.23630 1.00000
  F3 F 0.59905 0.65496 0.76370 1.00000
  F4 F 0.16465 0.10874 0.76370 1.00000
  F5 F 0.89126 0.40095 0.23630 1.00000
  F6 F 0.34504 0.83535 0.23630 1.00000
  F7 F 0.16477 0.65477 0.76370 1.00000
  F8 F 0.59893 0.10893 0.76370 1.00000
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