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Sr2LiAg3Pb4

Alexandria ALEX

Alex-ID: agm004530353 · 空间群: P-4m2 (#115)

基础信息

化学式
Sr2LiAg3Pb4
Alex-ID
agm004530353
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
281.64
ų
晶胞参数 a
4.8334
Å
晶胞参数 b
4.8334
Å
晶胞参数 c
12.0552
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
Sr2LiAg3Pb4
Sr
2.00 · 20.0%
Li
1.00 · 10.0%
Ag
3.00 · 30.0%
Pb
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0693
eV/atom
形成能
-0.2467
eV/atom
校正后总能量
-31.1473
eV
原始总能量
-31.1473
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0984
eV
费米能级态密度
5.9976
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Li2AgPb LiAg3 SrAgPb SrPb3

计算时间

2022-06-21 08:19:05.891961

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: agm004530353).

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 agm004530353
data_agm004530353
_cell_length_a     4.83345
_cell_length_b     4.83345
_cell_length_c     12.05515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.63502
_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 0.00000 0.26001 1.00000
  Sr2 Sr 0.00000 0.50000 0.73999 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.85662 1.00000
  Ag3 Ag 0.00000 0.50000 0.14338 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.62546 1.00000
  Pb4 Pb 0.00000 0.50000 0.37454 1.00000
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