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Rb5Na5Hg2

Alexandria ALEX

Alex-ID: agm005652096 · 空间群: C2/m (#12)

基础信息

化学式
Rb5Na5Hg2
Alex-ID
agm005652096
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
605.75
ų
晶胞参数 a
5.9187
Å
晶胞参数 b
10.6749
Å
晶胞参数 c
10.5259
Å
α 角
77.22
°
β 角
73.67
°
γ 角
73.91
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5Na5Hg2
Rb
5.00 · 41.7%
Na
5.00 · 41.7%
Hg
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0477
eV/atom
形成能
-0.0455
eV/atom
校正后总能量
-12.7011
eV
原始总能量
-12.7011
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0408
eV
费米能级态密度
6.8806
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

RbNaHg Na8Hg3 Rb

计算时间

2023-06-19 04:50:49.015747

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: agm005652096).

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 agm005652096
data_agm005652096
_cell_length_a     5.91870
_cell_length_b     10.67487
_cell_length_c     10.52588
_cell_angle_alpha  77.22127
_cell_angle_beta   73.67116
_cell_angle_gamma  73.90530
_cell_volume       605.75436
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.36324 0.34250 0.93103 1.00000
  Rb3 Rb 0.32941 0.01744 0.32375 1.00000
  Rb4 Rb 0.67059 0.98256 0.67625 1.00000
  Rb5 Rb 0.63676 0.65750 0.06897 1.00000
  Na1 Na 0.95345 0.72262 0.37049 1.00000
  Na2 Na 0.25233 0.73241 0.76293 1.00000
  Na3 Na 0.74767 0.26759 0.23707 1.00000
  Na4 Na 0.04655 0.27738 0.62951 1.00000
  Na5 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.84904 0.58828 0.71365 1.00000
  Hg2 Hg 0.15096 0.41172 0.28635 1.00000
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