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LiAlW

Alexandria ALEX

Alex-ID: agm004032295 · 空间群: Fmm2 (#42)

基础信息

化学式
LiAlW
Alex-ID
agm004032295
元素数
3
位点数
3
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
47.04
ų
晶胞参数 a
7.0476
Å
晶胞参数 b
6.9243
Å
晶胞参数 c
2.6843
Å
α 角
81.52
°
β 角
76.35
°
γ 角
22.13
°

组成

元素组成(原子分数)
组成信息
化学式
LiAlW
Al
1.00 · 33.3%
Li
1.00 · 33.3%
W
1.00 · 33.3%

能量与稳定性

凸包上方能量
0.2783
eV/atom
形成能
0.1401
eV/atom
校正后总能量
-18.1922
eV
原始总能量
-18.1922
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0676
eV
费米能级态密度
0.7528
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_172_spg42

分解产物

AlW3 Li3Al2

计算时间

2023-02-28 07:31:32.388041

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: agm004032295).

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 agm004032295
data_agm004032295
_cell_length_a     7.04764
_cell_length_b     6.92432
_cell_length_c     2.68430
_cell_angle_alpha  81.51900
_cell_angle_beta   76.35072
_cell_angle_gamma  22.13028
_cell_volume       47.04011
_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
  Al1 Al 0.00259 0.00259 0.99741 1.00000
  Li1 Li 0.33565 0.33565 0.66435 1.00000
  W1 W 0.66175 0.66175 0.33825 1.00000
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