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TlI5Br3

Alexandria ALEX

Alex-ID: agm072216232 · 空间群: Pm (#6)

基础信息

化学式
TlI5Br3
Alex-ID
agm072216232
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
448.21
ų
晶胞参数 a
9.1013
Å
晶胞参数 b
5.4607
Å
晶胞参数 c
9.5943
Å
α 角
70.05
°
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
TlI5Br3
Tl
1.00 · 11.1%
I
5.00 · 55.6%
Br
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1119
eV/atom
形成能
-0.1100
eV/atom
校正后总能量
-16.1259
eV
原始总能量
-16.1259
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
2.1274
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_950_spg8

分解产物

I2Br TlBr2 I

计算时间

2024-09-23 16:52:47.133738

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: agm072216232).

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 agm072216232
data_agm072216232
_cell_length_a     9.10126
_cell_length_b     5.46073
_cell_length_c     9.59434
_cell_angle_alpha  70.04553
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.20732
_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 0.50000 0.08124 0.91911 1.00000
  I1 I 0.00000 0.01630 0.05598 1.00000
  I2 I 0.65240 0.44439 0.17606 1.00000
  I3 I 0.34636 0.73555 0.67676 1.00000
  I4 I 0.65364 0.73555 0.67676 1.00000
  I5 I 0.34760 0.44439 0.17606 1.00000
  Br1 Br 0.00000 0.48021 0.11623 1.00000
  Br2 Br 0.00000 0.77140 0.61825 1.00000
  Br3 Br 0.00000 0.28847 0.58985 1.00000
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