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Rb2Tl7Hg12

Alexandria ALEX

Alex-ID: agm005673916 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式
Rb2Tl7Hg12
Alex-ID
agm005673916
元素数
3
位点数
21
空间群
P-3 (#147)
晶系
trigonal
体积
682.74
ų
晶胞参数 a
6.0361
Å
晶胞参数 b
11.4283
Å
晶胞参数 c
11.4283
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Tl7Hg12
Rb
2.00 · 9.5%
Tl
7.00 · 33.3%
Hg
12.00 · 57.1%

能量与稳定性

凸包上方能量
0.0398
eV/atom
形成能
-0.0391
eV/atom
校正后总能量
-23.6508
eV
原始总能量
-23.6508
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
9.6190
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7C12_16_spg147

分解产物

Tl4Hg3 Rb5Hg19 Tl

计算时间

2023-06-21 10:23:23.821080

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: agm005673916).

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 agm005673916
data_agm005673916
_cell_length_a     6.03615
_cell_length_b     11.42834
_cell_length_c     11.42835
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       682.74310
_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 0.24006 0.33333 0.66667 1.00000
  Rb2 Rb 0.75994 0.66667 0.33333 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.37792 0.90502 0.27578 1.00000
  Tl3 Tl 0.37792 0.37076 0.09498 1.00000
  Tl4 Tl 0.37792 0.72422 0.62923 1.00000
  Tl5 Tl 0.62208 0.09498 0.72422 1.00000
  Tl6 Tl 0.62208 0.62924 0.90502 1.00000
  Tl7 Tl 0.62208 0.27578 0.37077 1.00000
  Hg1 Hg 0.17939 0.61416 0.07008 1.00000
  Hg2 Hg 0.17939 0.45592 0.38584 1.00000
  Hg3 Hg 0.17939 0.92992 0.54408 1.00000
  Hg4 Hg 0.82061 0.38584 0.92992 1.00000
  Hg5 Hg 0.82061 0.54408 0.61416 1.00000
  Hg6 Hg 0.82061 0.07008 0.45592 1.00000
  Hg7 Hg 0.14241 0.13588 0.25449 1.00000
  Hg8 Hg 0.14241 0.11861 0.86412 1.00000
  Hg9 Hg 0.14241 0.74551 0.88139 1.00000
  Hg10 Hg 0.85759 0.86412 0.74551 1.00000
  Hg11 Hg 0.85759 0.88139 0.13588 1.00000
  Hg12 Hg 0.85759 0.25449 0.11861 1.00000
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