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LiDy(AlAu2)2

Alexandria ALEX

Alex-ID: agm033224173 · 空间群: R-3m (#166)

基础信息

化学式
LiDy(AlAu2)2
Alex-ID
agm033224173
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
145.23
ų
晶胞参数 a
8.8766
Å
晶胞参数 b
8.8766
Å
晶胞参数 c
8.8766
Å
α 角
28.98
°
β 角
28.98
°
γ 角
28.98
°

组成

元素组成(原子分数)
组成信息
化学式
LiDy(AlAu2)2
Li
1.00 · 12.5%
Dy
1.00 · 12.5%
Al
2.00 · 25.0%
Au
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-0.6531
eV/atom
校正后总能量
-32.3431
eV
原始总能量
-32.3431
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
1.5573
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_78_spg166

分解产物

LiAlAu2 Dy(AlAu)2 DyAu2

计算时间

2025-03-29 13:16:45

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: agm033224173).

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 agm033224173
data_agm033224173
_cell_length_a     8.87665
_cell_length_b     8.87665
_cell_length_c     8.87665
_cell_angle_alpha  28.98153
_cell_angle_beta   28.98153
_cell_angle_gamma  28.98153
_cell_volume       145.23322
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.23986 0.23986 0.23986 1.00000
  Al2 Al 0.76014 0.76014 0.76014 1.00000
  Au1 Au 0.60378 0.60378 0.60378 1.00000
  Au2 Au 0.13213 0.13213 0.13213 1.00000
  Au3 Au 0.86787 0.86787 0.86787 1.00000
  Au4 Au 0.39622 0.39622 0.39622 1.00000
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