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TlClF2

Alexandria ALEX

Alex-ID: agm005709099 · 空间群: Cc (#9)

基础信息

化学式
TlClF2
Alex-ID
agm005709099
元素数
3
位点数
8
空间群
Cc (#9)
晶系
monoclinic
体积
162.14
ų
晶胞参数 a
5.8258
Å
晶胞参数 b
5.8258
Å
晶胞参数 c
6.3500
Å
α 角
92.57
°
β 角
118.08
°
γ 角
115.98
°

组成

元素组成(原子分数)
组成信息
化学式
TlClF2
Tl
2.00 · 25.0%
Cl
2.00 · 25.0%
F
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0391
eV/atom
形成能
-1.7678
eV/atom
校正后总能量
-27.0651
eV
原始总能量
-27.0651
eV

电子结构

间接带隙
1.1983
eV
直接带隙
1.1986
eV
费米能级态密度
-0.0085
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_844_spg9

分解产物

TlCl2F TlF3

计算时间

2023-07-12 01:09:38.228322

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: agm005709099).

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 agm005709099
data_agm005709099
_cell_length_a     5.82583
_cell_length_b     5.82583
_cell_length_c     6.35000
_cell_angle_alpha  92.56773
_cell_angle_beta   118.08411
_cell_angle_gamma  115.97919
_cell_volume       162.14447
_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 0.05680 0.25471 0.84773 1.00000
  Tl2 Tl 0.09302 0.79093 0.34773 1.00000
  Cl1 Cl 0.83929 0.50053 0.57058 1.00000
  Cl2 Cl 0.57005 0.73128 0.07058 1.00000
  F1 F 0.21573 0.14204 0.62683 1.00000
  F2 F 0.56690 0.90266 0.59122 1.00000
  F3 F 0.98479 0.41109 0.12683 1.00000
  F4 F 0.18856 0.02432 0.09122 1.00000
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