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TlSeF5

Alexandria ALEX

Alex-ID: agm005753687 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
TlSeF5
Alex-ID
agm005753687
元素数
3
位点数
14
空间群
Cc (#9)
晶系
monoclinic
体积
285.27
ų
晶胞参数 a
7.1883
Å
晶胞参数 b
7.1883
Å
晶胞参数 c
7.2202
Å
α 角
103.88
°
β 角
114.69
°
γ 角
109.84
°

组成

元素组成（原子分数）
组成信息
化学式
TlSeF5
Tl
2.00 · 14.3%
Se
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.1220
eV/atom
校正后总能量
-55.6274
eV
原始总能量
-55.6274
eV

电子结构

间接带隙
3.5631
eV
直接带隙
3.7773
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_969_spg46

分解产物

TlSeF5

计算时间

2023-07-14 05:28:41.090880

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: agm005753687).

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 agm005753687
data_agm005753687
_cell_length_a     7.18832
_cell_length_b     7.18832
_cell_length_c     7.22018
_cell_angle_alpha  103.87971
_cell_angle_beta   114.69397
_cell_angle_gamma  109.84212
_cell_volume       285.27279
_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 0.47977 0.73546 0.25106 1.00000
  Tl2 Tl 0.51560 0.27129 0.75106 1.00000
  Se1 Se 0.00309 0.00405 0.99940 1.00000
  Se2 Se 0.99534 0.49631 0.49940 1.00000
  F1 F 0.25000 0.99402 0.23110 1.00000
  F2 F 0.20587 0.61536 0.41134 1.00000
  F3 F 0.23708 0.48110 0.73110 1.00000
  F4 F 0.92545 0.23377 0.31672 1.00000
  F5 F 0.22163 0.27754 0.05284 1.00000
  F6 F 0.79598 0.70547 0.91134 1.00000
  F7 F 0.08296 0.89127 0.81672 1.00000
  F8 F 0.74814 0.47375 0.23755 1.00000
  F9 F 0.77529 0.33120 0.55284 1.00000
  F10 F 0.76381 0.98941 0.73755 1.00000
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