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Tl(HBr2)2

Alexandria ALEX

Alex-ID: agm005995466 · 空间群: P-1 (#2)

基础信息

化学式
Tl(HBr2)2
Alex-ID
agm005995466
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
235.48
ų
晶胞参数 a
4.1789
Å
晶胞参数 b
11.5309
Å
晶胞参数 c
9.1006
Å
α 角
137.56
°
β 角
52.80
°
γ 角
114.91
°

组成

元素组成(原子分数)
组成信息
化学式
Tl(HBr2)2
Tl
1.00 · 14.3%
H
2.00 · 28.6%
Br
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1019
eV/atom
形成能
-0.3430
eV/atom
校正后总能量
-17.9383
eV
原始总能量
-17.9383
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
4.9844
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C4_2017_spg2

分解产物

TlBr2 HBr

计算时间

2023-07-11 10:24:04.954079

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: agm005995466).

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 agm005995466
data_agm005995466
_cell_length_a     4.17886
_cell_length_b     11.53089
_cell_length_c     9.10059
_cell_angle_alpha  137.55611
_cell_angle_beta   52.80245
_cell_angle_gamma  114.90799
_cell_volume       235.48081
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.06554 0.30905 0.47637 1.00000
  H2 H 0.93446 0.69095 0.52363 1.00000
  Br1 Br 0.33555 0.73058 0.39710 1.00000
  Br2 Br 0.66445 0.26942 0.60290 1.00000
  Br3 Br 0.34659 0.75430 0.89472 1.00000
  Br4 Br 0.65341 0.24570 0.10528 1.00000
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