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Sr(LiTl)3

Alexandria ALEX

Alex-ID: agm005402991 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
Sr(LiTl)3
Alex-ID
agm005402991
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
405.26
ų
晶胞参数 a
7.4002
Å
晶胞参数 b
7.4002
Å
晶胞参数 c
7.4002
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
Sr(LiTl)3
Sr
2.00 · 14.3%
Tl
6.00 · 42.9%
Li
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.3018
eV/atom
形成能
0.0129
eV/atom
校正后总能量
-28.8789
eV
原始总能量
-28.8789
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.7217
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

Li2Tl Li4Tl3 SrTl

计算时间

2022-10-04 20:57:00

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: agm005402991).

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 agm005402991
data_agm005402991
_cell_length_a     7.40023
_cell_length_b     7.40023
_cell_length_c     7.40023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.26245
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.25000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.25000 1.00000
  Tl3 Tl 0.50000 0.75000 0.00000 1.00000
  Tl4 Tl 0.75000 0.00000 0.50000 1.00000
  Tl5 Tl 0.00000 0.50000 0.75000 1.00000
  Tl6 Tl 0.50000 0.25000 0.00000 1.00000
  Li1 Li 0.00000 0.25000 0.50000 1.00000
  Li2 Li 0.00000 0.75000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.75000 1.00000
  Li4 Li 0.75000 0.50000 0.00000 1.00000
  Li5 Li 0.50000 0.00000 0.25000 1.00000
  Li6 Li 0.25000 0.50000 0.00000 1.00000
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