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Li5(PrAg6)2

Alexandria ALEX

Alex-ID: agm005678550 · 空间群: R-3m (#166)

基础信息

化学式
Li5(PrAg6)2
Alex-ID
agm005678550
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
365.41
ų
晶胞参数 a
7.2220
Å
晶胞参数 b
7.2220
Å
晶胞参数 c
7.2220
Å
α 角
81.51
°
β 角
81.51
°
γ 角
81.51
°

组成

元素组成(原子分数)
组成信息
化学式
Li5(PrAg6)2
Li
5.00 · 26.3%
Pr
2.00 · 10.5%
Ag
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0395
eV/atom
形成能
-0.1878
eV/atom
校正后总能量
-56.9203
eV
原始总能量
-56.9203
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
8.7183
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B5C12_274_spg166

分解产物

Pr14Ag51 PrAg2 LiAg

计算时间

2023-06-25 22:18:49.975467

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: agm005678550).

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 agm005678550
data_agm005678550
_cell_length_a     7.22205
_cell_length_b     7.22205
_cell_length_c     7.22205
_cell_angle_alpha  81.50825
_cell_angle_beta   81.50826
_cell_angle_gamma  81.50825
_cell_volume       365.41059
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.90781 0.90781 0.90781 1.00000
  Li5 Li 0.09219 0.09219 0.09219 1.00000
  Pr1 Pr 0.64306 0.64306 0.64306 1.00000
  Pr2 Pr 0.35694 0.35694 0.35694 1.00000
  Ag1 Ag 0.30147 0.69853 0.00000 1.00000
  Ag2 Ag 0.69853 1.00000 0.30147 1.00000
  Ag3 Ag 1.00000 0.30147 0.69853 1.00000
  Ag4 Ag 0.69853 0.30147 1.00000 1.00000
  Ag5 Ag 0.30147 0.00000 0.69853 1.00000
  Ag6 Ag 0.00000 0.69853 0.30147 1.00000
  Ag7 Ag 0.33961 0.33961 0.85865 1.00000
  Ag8 Ag 0.33961 0.85865 0.33961 1.00000
  Ag9 Ag 0.85865 0.33961 0.33961 1.00000
  Ag10 Ag 0.66039 0.14135 0.66039 1.00000
  Ag11 Ag 0.66039 0.66039 0.14135 1.00000
  Ag12 Ag 0.14135 0.66039 0.66039 1.00000
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