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Li4Th3Pb4

Alexandria ALEX

Alex-ID: agm005707489 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Li4Th3Pb4
Alex-ID
agm005707489
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
271.88
ų
晶胞参数 a
4.8045
Å
晶胞参数 b
7.3534
Å
晶胞参数 c
8.8607
Å
α 角
114.52
°
β 角
105.73
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li4Th3Pb4
Li
4.00 · 36.4%
Th
3.00 · 27.3%
Pb
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0018
eV/atom
形成能
-0.3383
eV/atom
校正后总能量
-48.4774
eV
原始总能量
-48.4774
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0149
eV
费米能级态密度
5.5227
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_73_spg71

分解产物

Li8Pb3 ThPb2 Th5Pb4

计算时间

2023-06-29 20:44:39.802670

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: agm005707489).

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 agm005707489
data_agm005707489
_cell_length_a     4.80451
_cell_length_b     7.35337
_cell_length_c     8.86071
_cell_angle_alpha  114.51565
_cell_angle_beta   105.73052
_cell_angle_gamma  90.00000
_cell_volume       271.88294
_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 0.32765 0.14371 0.65530 1.00000
  Li2 Li 0.67235 0.48841 0.34470 1.00000
  Li3 Li 0.67235 0.85629 0.34470 1.00000
  Li4 Li 0.32765 0.51159 0.65530 1.00000
  Th1 Th 0.12397 0.12397 0.24793 1.00000
  Th2 Th 0.87603 0.87603 0.75207 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.21723 0.71723 0.43446 1.00000
  Pb2 Pb 0.78277 0.28277 0.56554 1.00000
  Pb3 Pb 0.50000 0.79060 0.00000 1.00000
  Pb4 Pb 0.50000 0.20940 1.00000 1.00000
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