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Rb5Tl6Bi

Alexandria ALEX

Alex-ID: agm006136162 · 空间群: C2/m (#12)

基础信息

化学式
Rb5Tl6Bi
Alex-ID
agm006136162
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
564.41
ų
晶胞参数 a
10.0607
Å
晶胞参数 b
7.5369
Å
晶胞参数 c
9.2108
Å
α 角
65.85
°
β 角
79.05
°
γ 角
62.33
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5Tl6Bi
Tl
6.00 · 50.0%
Bi
1.00 · 8.3%
Rb
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1010
eV/atom
形成能
-0.0702
eV/atom
校正后总能量
-23.7592
eV
原始总能量
-23.7592
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
7.7510
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_69_spg12

分解产物

Rb5Tl9 Rb3Tl3Bi2 Rb3Bi

计算时间

2023-09-04 15:53:49.071985

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: agm006136162).

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 agm006136162
data_agm006136162
_cell_length_a     10.06073
_cell_length_b     7.53688
_cell_length_c     9.21076
_cell_angle_alpha  65.84959
_cell_angle_beta   79.04769
_cell_angle_gamma  62.33007
_cell_volume       564.40844
_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
  Tl1 Tl 0.68971 0.93965 0.00000 1.00000
  Tl2 Tl 0.81534 0.95499 0.31647 1.00000
  Tl3 Tl 0.18466 0.72855 0.31647 1.00000
  Tl4 Tl 0.18466 0.04501 0.68353 1.00000
  Tl5 Tl 0.81534 0.27145 0.68353 1.00000
  Tl6 Tl 0.31029 0.06035 1.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.20237 0.59526 1.00000
  Rb2 Rb 0.00000 0.63101 0.73798 1.00000
  Rb3 Rb 1.00000 0.36899 0.26202 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.79763 0.40474 1.00000
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