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La5Tl3

Alexandria ALEX

Alex-ID: agm005243715 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
La5Tl3
Alex-ID
agm005243715
元素数
2
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
528.97
ų
晶胞参数 a
9.6432
Å
晶胞参数 b
9.6432
Å
晶胞参数 c
9.6432
Å
α 角
96.30
°
β 角
96.30
°
γ 角
141.30
°

组成

元素组成（原子分数）
组成信息
化学式
La5Tl3
La
10.00 · 62.5%
Tl
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3548
eV/atom
校正后总能量
-69.1493
eV
原始总能量
-69.1493
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
16.8707
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_0_spg140

分解产物

La5Tl3

计算时间

2023-05-07 03:55:49.664153

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: agm005243715).

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 agm005243715
data_agm005243715
_cell_length_a     9.64319
_cell_length_b     9.64319
_cell_length_c     9.64319
_cell_angle_alpha  96.30185
_cell_angle_beta   96.30185
_cell_angle_gamma  141.30337
_cell_volume       528.97052
_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
  La1 La 0.77975 0.91359 0.69334 1.00000
  La2 La 0.22025 0.08641 0.30666 1.00000
  La3 La 0.72025 0.41359 0.13384 1.00000
  La4 La 0.27975 0.58641 0.86616 1.00000
  La5 La 0.91359 0.22025 0.13384 1.00000
  La6 La 0.08641 0.77975 0.86616 1.00000
  La7 La 0.41359 0.27975 0.69334 1.00000
  La8 La 0.58641 0.72025 0.30666 1.00000
  La9 La 0.25000 0.75000 0.50000 1.00000
  La10 La 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.33903 0.83903 0.17806 1.00000
  Tl2 Tl 0.66097 0.16097 0.82194 1.00000
  Tl3 Tl 0.16097 0.33903 0.50000 1.00000
  Tl4 Tl 0.83903 0.66097 0.50000 1.00000
  Tl5 Tl 0.75000 0.75000 0.00000 1.00000
  Tl6 Tl 0.25000 0.25000 0.00000 1.00000
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