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Rb3Tl8Bi3

Alexandria ALEX

Alex-ID: agm003376586 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Rb3Tl8Bi3
Alex-ID
agm003376586
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
520.25
ų
晶胞参数 a
5.4284
Å
晶胞参数 b
10.3222
Å
晶胞参数 c
10.3222
Å
α 角
72.01
°
β 角
74.75
°
γ 角
74.75
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Tl8Bi3
Rb
3.00 · 21.4%
Tl
8.00 · 57.1%
Bi
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.0745
eV/atom
形成能
-0.1081
eV/atom
校正后总能量
-34.9894
eV
原始总能量
-34.9894
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0218
eV
费米能级态密度
7.7317
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_32_spg71

分解产物

RbTl2Bi Tl

计算时间

2022-02-09 00:29:14.513827

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: agm003376586).

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 agm003376586
data_agm003376586
_cell_length_a     5.42841
_cell_length_b     10.32221
_cell_length_c     10.32221
_cell_angle_alpha  72.01424
_cell_angle_beta   74.75495
_cell_angle_gamma  74.75495
_cell_volume       520.24873
_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 0.80895 0.19105 0.19105 1.00000
  Rb3 Rb 0.19105 0.80895 0.80895 1.00000
  Tl1 Tl 0.63351 0.08732 0.64566 1.00000
  Tl2 Tl 0.36649 0.91268 0.35434 1.00000
  Tl3 Tl 0.63351 0.64566 0.08732 1.00000
  Tl4 Tl 0.36649 0.35434 0.91268 1.00000
  Tl5 Tl 0.83280 0.80508 0.52931 1.00000
  Tl6 Tl 0.16720 0.19492 0.47069 1.00000
  Tl7 Tl 0.83280 0.52931 0.80508 1.00000
  Tl8 Tl 0.16720 0.47069 0.19492 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.80246 0.19754 1.00000
  Bi3 Bi 0.00000 0.19754 0.80246 1.00000
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