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Cs12Tl5Bi3

Alexandria ALEX

Alex-ID: agm001821082 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Cs12Tl5Bi3
Alex-ID
agm001821082
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
5,812.15
ų
晶胞参数 a
19.6179
Å
晶胞参数 b
19.6179
Å
晶胞参数 c
19.6179
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Cs12Tl5Bi3
Bi
12.00 · 15.0%
Tl
20.00 · 25.0%
Cs
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.3527
eV/atom
形成能
0.1043
eV/atom
校正后总能量
-126.6585
eV
原始总能量
-126.6585
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
109.1366
总磁矩
0.7014
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

CsTl2 CsTl Cs3Bi

计算时间

2021-07-22 21:20:08.810737

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: agm001821082).

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 agm001821082
data_agm001821082
_cell_length_a     19.61792
_cell_length_b     19.61792
_cell_length_c     19.61792
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       5812.15094
_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
  Bi1 Bi 0.75000 0.37500 0.12500 1.00000
  Bi2 Bi 0.87500 0.75000 0.12500 1.00000
  Bi3 Bi 0.37500 0.75000 0.62500 1.00000
  Bi4 Bi 0.25000 0.12500 0.37500 1.00000
  Bi5 Bi 0.87500 0.12500 0.25000 1.00000
  Bi6 Bi 0.37500 0.62500 0.25000 1.00000
  Bi7 Bi 0.62500 0.37500 0.75000 1.00000
  Bi8 Bi 0.12500 0.87500 0.75000 1.00000
  Bi9 Bi 0.75000 0.87500 0.62500 1.00000
  Bi10 Bi 0.62500 0.25000 0.37500 1.00000
  Bi11 Bi 0.12500 0.25000 0.87500 1.00000
  Bi12 Bi 0.25000 0.62500 0.87500 1.00000
  Tl1 Tl 0.12500 0.37500 0.25000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.37500 0.25000 0.12500 1.00000
  Tl5 Tl 0.50000 0.00000 0.50000 1.00000
  Tl6 Tl 0.50000 0.50000 0.00000 1.00000
  Tl7 Tl 0.12500 0.75000 0.37500 1.00000
  Tl8 Tl 0.75000 0.12500 0.87500 1.00000
  Tl9 Tl 0.75000 0.62500 0.37500 1.00000
  Tl10 Tl 0.37500 0.12500 0.75000 1.00000
  Tl11 Tl 0.62500 0.87500 0.25000 1.00000
  Tl12 Tl 0.50000 0.50000 0.50000 1.00000
  Tl13 Tl 0.50000 0.00000 0.00000 1.00000
  Tl14 Tl 0.00000 0.00000 0.50000 1.00000
  Tl15 Tl 0.25000 0.37500 0.62500 1.00000
  Tl16 Tl 0.25000 0.87500 0.12500 1.00000
  Tl17 Tl 0.00000 0.50000 0.50000 1.00000
  Tl18 Tl 0.87500 0.25000 0.62500 1.00000
  Tl19 Tl 0.62500 0.75000 0.87500 1.00000
  Tl20 Tl 0.87500 0.62500 0.75000 1.00000
  Cs1 Cs 0.73459 0.13479 0.06470 1.00000
  Cs2 Cs 0.33011 0.56470 0.42991 1.00000
  Cs3 Cs 0.93530 0.36521 0.26541 1.00000
  Cs4 Cs 0.56470 0.23459 0.13479 1.00000
  Cs5 Cs 0.59980 0.73459 0.66989 1.00000
  Cs6 Cs 0.93530 0.57009 0.16989 1.00000
  Cs7 Cs 0.33011 0.76541 0.40020 1.00000
  Cs8 Cs 0.07009 0.90020 0.13479 1.00000
  Cs9 Cs 0.57009 0.93530 0.66989 1.00000
  Cs10 Cs 0.73459 0.59980 0.16989 1.00000
  Cs11 Cs 0.76541 0.43530 0.36521 1.00000
  Cs12 Cs 0.83011 0.92991 0.06470 1.00000
  Cs13 Cs 0.13479 0.73459 0.56470 1.00000
  Cs14 Cs 0.36521 0.42991 0.09980 1.00000
  Cs15 Cs 0.09980 0.92991 0.36521 1.00000
  Cs16 Cs 0.40020 0.13479 0.57009 1.00000
  Cs17 Cs 0.09980 0.16989 0.23459 1.00000
  Cs18 Cs 0.43530 0.66989 0.07009 1.00000
  Cs19 Cs 0.83011 0.90020 0.26541 1.00000
  Cs20 Cs 0.13479 0.40020 0.07009 1.00000
  Cs21 Cs 0.36521 0.93530 0.76541 1.00000
  Cs22 Cs 0.57009 0.63479 0.40020 1.00000
  Cs23 Cs 0.92991 0.83011 0.56470 1.00000
  Cs24 Cs 0.76541 0.33011 0.90020 1.00000
  Cs25 Cs 0.42991 0.36521 0.59980 1.00000
  Cs26 Cs 0.07009 0.16989 0.43530 1.00000
  Cs27 Cs 0.23459 0.66989 0.09980 1.00000
  Cs28 Cs 0.16989 0.09980 0.73459 1.00000
  Cs29 Cs 0.63479 0.06470 0.23459 1.00000
  Cs30 Cs 0.86521 0.59980 0.92991 1.00000
  Cs31 Cs 0.56470 0.33011 0.92991 1.00000
  Cs32 Cs 0.59980 0.86521 0.42991 1.00000
  Cs33 Cs 0.90020 0.83011 0.76541 1.00000
  Cs34 Cs 0.90020 0.07009 0.63479 1.00000
  Cs35 Cs 0.86521 0.26541 0.43530 1.00000
  Cs36 Cs 0.16989 0.07009 0.93530 1.00000
  Cs37 Cs 0.63479 0.57009 0.90020 1.00000
  Cs38 Cs 0.42991 0.06470 0.33011 1.00000
  Cs39 Cs 0.26541 0.40020 0.83011 1.00000
  Cs40 Cs 0.23459 0.56470 0.63479 1.00000
  Cs41 Cs 0.92991 0.09980 0.86521 1.00000
  Cs42 Cs 0.66989 0.23459 0.59980 1.00000
  Cs43 Cs 0.43530 0.76541 0.86521 1.00000
  Cs44 Cs 0.06470 0.42991 0.83011 1.00000
  Cs45 Cs 0.40020 0.26541 0.33011 1.00000
  Cs46 Cs 0.06470 0.63479 0.73459 1.00000
  Cs47 Cs 0.66989 0.43530 0.57009 1.00000
  Cs48 Cs 0.26541 0.86521 0.93530 1.00000
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