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Rb5Tl2Hg5

Alexandria ALEX

Alex-ID: agm005656188 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb5Tl2Hg5
Alex-ID
agm005656188
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
525.33
ų
晶胞参数 a
5.2104
Å
晶胞参数 b
9.6494
Å
晶胞参数 c
11.1605
Å
α 角
86.87
°
β 角
76.50
°
γ 角
74.34
°

组成

元素组成（原子分数）
组成信息
化学式
Rb5Tl2Hg5
Rb
5.00 · 41.7%
Tl
2.00 · 16.7%
Hg
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0675
eV/atom
形成能
-0.1271
eV/atom
校正后总能量
-12.9000
eV
原始总能量
-12.9000
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
8.1396
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_19_spg12

分解产物

Rb3Hg5 Rb8Tl11 RbHg

计算时间

2023-06-19 06:27:04.828039

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: agm005656188).

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 agm005656188
data_agm005656188
_cell_length_a     5.21039
_cell_length_b     9.64939
_cell_length_c     11.16052
_cell_angle_alpha  86.87382
_cell_angle_beta   76.50092
_cell_angle_gamma  74.33661
_cell_volume       525.33333
_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 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.69333 0.69708 0.91626 1.00000
  Rb3 Rb 0.35987 0.95362 0.32665 1.00000
  Rb4 Rb 0.64013 0.04638 0.67335 1.00000
  Rb5 Rb 0.30667 0.30292 0.08374 1.00000
  Tl1 Tl 0.40659 0.43575 0.75106 1.00000
  Tl2 Tl 0.59341 0.56425 0.24894 1.00000
  Hg1 Hg 0.69236 0.25218 0.36310 1.00000
  Hg2 Hg 0.94187 0.28395 0.83230 1.00000
  Hg3 Hg 0.05813 0.71605 0.16770 1.00000
  Hg4 Hg 0.30764 0.74782 0.63690 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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