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La2SmTl9

Alexandria ALEX

Alex-ID: agm045604271 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
La2SmTl9
Alex-ID
agm045604271
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
344.94
ų
晶胞参数 a
4.8641
Å
晶胞参数 b
4.8641
Å
晶胞参数 c
14.5795
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
La2SmTl9
La
2.00 · 16.7%
Sm
1.00 · 8.3%
Tl
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-0.3384
eV/atom
校正后总能量
-39.9360
eV
原始总能量
-39.9360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0215
eV
费米能级态密度
4.6531
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_118_spg10

分解产物

LaSmTl6 LaTl3

计算时间

2024-11-02 00:14:24.035960

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: agm045604271).

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 agm045604271
data_agm045604271
_cell_length_a     4.86409
_cell_length_b     4.86409
_cell_length_c     14.57954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.94278
_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 0.00000 0.00000 0.33028 1.00000
  La2 La 0.00000 0.00000 0.66972 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.33266 1.00000
  Tl3 Tl 0.50000 0.50000 0.66734 1.00000
  Tl4 Tl 0.50000 0.00000 0.16289 1.00000
  Tl5 Tl 0.50000 0.00000 0.50000 1.00000
  Tl6 Tl 0.50000 0.00000 0.83711 1.00000
  Tl7 Tl 0.00000 0.50000 0.16289 1.00000
  Tl8 Tl 0.00000 0.50000 0.50000 1.00000
  Tl9 Tl 0.00000 0.50000 0.83711 1.00000
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