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Li(AlAu2)4

Alexandria ALEX

Alex-ID: agm097708952 · 空间群: P1 (#1)

基础信息

化学式
Li(AlAu2)4
Alex-ID
agm097708952
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
229.82
ų
晶胞参数 a
4.5555
Å
晶胞参数 b
7.0797
Å
晶胞参数 c
7.8477
Å
α 角
67.19
°
β 角
97.86
°
γ 角
98.61
°

组成

元素组成(原子分数)
组成信息
化学式
Li(AlAu2)4
Li
1.00 · 7.7%
Al
4.00 · 30.8%
Au
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0676
eV/atom
形成能
-0.3199
eV/atom
校正后总能量
-47.2734
eV
原始总能量
-47.2734
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
3.2975
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_543_spg12

分解产物

AlAu2 LiAlAu2

计算时间

2025-06-16 13:54:51

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: agm097708952).

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 agm097708952
data_agm097708952
_cell_length_a     4.55549
_cell_length_b     7.07972
_cell_length_c     7.84772
_cell_angle_alpha  67.19420
_cell_angle_beta   97.86495
_cell_angle_gamma  98.61223
_cell_volume       229.82044
_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 0.69338 0.94586 0.09876 1.00000
  Al1 Al 0.16636 0.13906 0.89367 1.00000
  Al2 Al 0.02272 0.38224 0.08684 1.00000
  Al3 Al 0.12255 0.51447 0.46608 1.00000
  Al4 Al 0.79154 0.09931 0.42630 1.00000
  Au1 Au 0.23432 0.03031 0.26823 1.00000
  Au2 Au 0.17006 0.73565 0.10201 1.00000
  Au3 Au 0.23491 0.62184 0.76219 1.00000
  Au4 Au 0.31651 0.14636 0.58744 1.00000
  Au5 Au 0.66772 0.71490 0.46972 1.00000
  Au6 Au 0.61208 0.45563 0.25029 1.00000
  Au7 Au 0.69344 0.33876 0.80988 1.00000
  Au8 Au 0.77440 0.87560 0.77858 1.00000
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