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Tl5Se3

Alexandria ALEX

Alex-ID: agm003282993 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Tl5Se3
Alex-ID
agm003282993
元素数
2
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
482.82
ų
晶胞参数 a
6.2346
Å
晶胞参数 b
9.3359
Å
晶胞参数 c
9.3359
Å
α 角
83.60
°
β 角
70.49
°
γ 角
70.49
°

组成

元素组成（原子分数）
组成信息
化学式
Tl5Se3
Se
6.00 · 37.5%
Tl
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0575
eV/atom
形成能
-0.2916
eV/atom
校正后总能量
-49.2715
eV
原始总能量
-49.2715
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0898
eV
费米能级态密度
6.6826
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_0_spg140

分解产物

Tl2Se5 Tl2Se

计算时间

2022-01-14 01:42:34

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: agm003282993).

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 agm003282993
data_agm003282993
_cell_length_a     6.23458
_cell_length_b     9.33593
_cell_length_c     9.33593
_cell_angle_alpha  83.59874
_cell_angle_beta   70.49420
_cell_angle_gamma  70.49420
_cell_volume       482.81883
_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
  Se1 Se 0.75000 0.00000 0.00000 1.00000
  Se2 Se 0.25000 0.00000 0.00000 1.00000
  Se3 Se 0.34381 0.50000 0.81238 1.00000
  Se4 Se 0.65619 0.50000 0.18762 1.00000
  Se5 Se 0.84381 0.81238 0.50000 1.00000
  Se6 Se 0.15619 0.18762 0.50000 1.00000
  Tl1 Tl 0.75000 0.50000 0.50000 1.00000
  Tl2 Tl 0.25000 0.50000 0.50000 1.00000
  Tl3 Tl 0.41305 0.86923 0.30467 1.00000
  Tl4 Tl 0.58695 0.13077 0.69533 1.00000
  Tl5 Tl 0.91305 0.30467 0.86923 1.00000
  Tl6 Tl 0.08695 0.69533 0.13077 1.00000
  Tl7 Tl 0.21772 0.86923 0.69533 1.00000
  Tl8 Tl 0.78228 0.13077 0.30467 1.00000
  Tl9 Tl 0.28228 0.30467 0.13077 1.00000
  Tl10 Tl 0.71772 0.69533 0.86923 1.00000
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