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Tl3Bi5I

Alexandria ALEX

Alex-ID: agm072437676 · 空间群: P1 (#1)

基础信息

化学式
Tl3Bi5I
Alex-ID
agm072437676
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
344.09
ų
晶胞参数 a
6.4148
Å
晶胞参数 b
7.1784
Å
晶胞参数 c
8.6469
Å
α 角
101.84
°
β 角
113.41
°
γ 角
70.96
°

组成

元素组成(原子分数)
组成信息
化学式
Tl3Bi5I
Tl
3.00 · 33.3%
Bi
5.00 · 55.6%
I
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1383
eV/atom
形成能
-0.0249
eV/atom
校正后总能量
-28.2779
eV
原始总能量
-28.2779
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
2.7062
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1451_spg8

分解产物

Tl2Bi Bi TlI

计算时间

2024-09-24 12:47:26.459377

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: agm072437676).

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 agm072437676
data_agm072437676
_cell_length_a     6.41482
_cell_length_b     7.17845
_cell_length_c     8.64686
_cell_angle_alpha  101.83805
_cell_angle_beta   113.41383
_cell_angle_gamma  70.96394
_cell_volume       344.09476
_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 0.33349 0.07035 0.82156 1.00000
  Tl2 Tl 0.98264 0.48985 0.04089 1.00000
  Tl3 Tl 0.69055 0.84537 0.31842 1.00000
  Bi1 Bi 0.96824 0.46538 0.57664 1.00000
  Bi2 Bi 0.39212 0.59962 0.90186 1.00000
  Bi3 Bi 0.58470 0.35001 0.21625 1.00000
  Bi4 Bi 0.33897 0.66216 0.44557 1.00000
  Bi5 Bi 0.58885 0.29951 0.64597 1.00000
  I1 I 0.98384 0.99045 0.05165 1.00000
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