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Li4Pr3Sn4

Alexandria ALEX

Alex-ID: agm005707017 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Li4Pr3Sn4
Alex-ID
agm005707017
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
267.31
ų
晶胞参数 a
4.7234
Å
晶胞参数 b
7.2649
Å
晶胞参数 c
8.9138
Å
α 角
114.05
°
β 角
105.36
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li4Pr3Sn4
Li
4.00 · 36.4%
Pr
3.00 · 27.3%
Sn
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6539
eV/atom
校正后总能量
-45.2109
eV
原始总能量
-45.2109
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
3.1686
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_1_spg71

分解产物

Li4Pr3Sn4

计算时间

2023-06-29 20:48:38.314489

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: agm005707017).

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 agm005707017
data_agm005707017
_cell_length_a     4.72335
_cell_length_b     7.26492
_cell_length_c     8.91379
_cell_angle_alpha  114.04849
_cell_angle_beta   105.36377
_cell_angle_gamma  90.00000
_cell_volume       267.31052
_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
  Li1 Li 0.32823 0.13970 0.65645 1.00000
  Li2 Li 0.67177 0.48325 0.34355 1.00000
  Li3 Li 0.67177 0.86030 0.34355 1.00000
  Li4 Li 0.32823 0.51675 0.65645 1.00000
  Pr1 Pr 0.12984 0.12984 0.25969 1.00000
  Pr2 Pr 0.87016 0.87016 0.74031 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.21439 0.71439 0.42878 1.00000
  Sn2 Sn 0.78561 0.28561 0.57122 1.00000
  Sn3 Sn 0.50000 0.80222 1.00000 1.00000
  Sn4 Sn 0.50000 0.19778 0.00000 1.00000
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