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TlBr2F

Alexandria ALEX

Alex-ID: agm005697486 · 空间群: Pnna (#52)

基础信息

化学式
TlBr2F
Alex-ID
agm005697486
元素数
3
位点数
16
空间群
Pnna (#52)
晶系
orthorhombic
体积
523.25
ų
晶胞参数 a
5.9651
Å
晶胞参数 b
6.6486
Å
晶胞参数 c
13.1934
Å
α 角
90.00
°
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
TlBr2F
Tl
4.00 · 25.0%
Br
8.00 · 50.0%
F
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0425
eV/atom
形成能
-1.0101
eV/atom
校正后总能量
-44.6920
eV
原始总能量
-44.6920
eV

电子结构

间接带隙
1.5242
eV
直接带隙
1.5622
eV
费米能级态密度
-0.0003
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7606_spg14

分解产物

Tl2BrF3 TlBr2 Br

计算时间

2023-07-12 02:25:02.103215

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: agm005697486).

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 agm005697486
data_agm005697486
_cell_length_a     5.96513
_cell_length_b     6.64863
_cell_length_c     13.19344
_cell_angle_alpha  89.99821
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       523.25145
_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 1.00000 0.25000 0.63998 1.00000
  Tl2 Tl 0.00000 0.75000 0.36002 1.00000
  Tl3 Tl 0.50000 0.25000 0.86002 1.00000
  Tl4 Tl 0.50000 0.75000 0.13998 1.00000
  Br1 Br 0.75253 0.96025 0.90622 1.00000
  Br2 Br 0.24747 0.03975 0.09378 1.00000
  Br3 Br 0.25253 0.53975 0.59378 1.00000
  Br4 Br 0.74747 0.46025 0.40622 1.00000
  Br5 Br 0.75252 0.46024 0.09379 1.00000
  Br6 Br 0.24748 0.53976 0.90621 1.00000
  Br7 Br 0.25252 0.03976 0.40621 1.00000
  Br8 Br 0.74748 0.96024 0.59379 1.00000
  F1 F 0.25000 0.61749 0.25000 1.00000
  F2 F 0.75000 0.38251 0.75000 1.00000
  F3 F 0.75000 0.88251 0.25000 1.00000
  F4 F 0.25000 0.11749 0.75000 1.00000
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