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LiPr2Al4Ag3

Alexandria ALEX

Alex-ID: agm004530370 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
LiPr2Al4Ag3
Alex-ID
agm004530370
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
211.51
ų
晶胞参数 a
4.3836
Å
晶胞参数 b
4.3836
Å
晶胞参数 c
11.0068
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
LiPr2Al4Ag3
Li
1.00 · 10.0%
Pr
2.00 · 20.0%
Al
4.00 · 40.0%
Ag
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0767
eV/atom
形成能
-0.3040
eV/atom
校正后总能量
-38.0575
eV
原始总能量
-38.0575
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0097
eV
费米能级态密度
7.0650
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D4_7_spg115

分解产物

Pr3Al7Ag2 Pr14Ag51 LiAg PrAlAg

计算时间

2022-06-21 07:41:38.338046

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: agm004530370).

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 agm004530370
data_agm004530370
_cell_length_a     4.38363
_cell_length_b     4.38363
_cell_length_c     11.00683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.50948
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.24699 1.00000
  Pr2 Pr 0.00000 0.50000 0.75301 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.63682 1.00000
  Al4 Al 0.00000 0.50000 0.36318 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.86894 1.00000
  Ag3 Ag 0.00000 0.50000 0.13106 1.00000
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