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La2Al4TlAg3

Alexandria ALEX

Alex-ID: agm004530472 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
La2Al4TlAg3
Alex-ID
agm004530472
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
222.85
ų
晶胞参数 a
4.5074
Å
晶胞参数 b
4.5074
Å
晶胞参数 c
10.9685
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
La2Al4TlAg3
La
2.00 · 20.0%
Al
4.00 · 40.0%
Tl
1.00 · 10.0%
Ag
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0537
eV/atom
形成能
-0.3343
eV/atom
校正后总能量
-39.1001
eV
原始总能量
-39.1001
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0123
eV
费米能级态密度
5.1038
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

La3Tl5 La2(AlAg)5 LaTl3 La3Al7Ag2

计算时间

2022-06-21 01:17:46.250707

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: agm004530472).

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 agm004530472
data_agm004530472
_cell_length_a     4.50744
_cell_length_b     4.50744
_cell_length_c     10.96850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.84768
_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 0.50000 0.00000 0.24252 1.00000
  La2 La 0.00000 0.50000 0.75748 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.64647 1.00000
  Al4 Al 0.00000 0.50000 0.35353 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.87673 1.00000
  Ag3 Ag 0.00000 0.50000 0.12327 1.00000
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