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Li5La2Al5

Alexandria ALEX

Alex-ID: agm005659211 · 空间群: Pmmm (#47)

Alexandria Database API

基础信息

化学式
Li5La2Al5
Alex-ID
agm005659211
元素数
3
位点数
12
空间群
Pmmm (#47)
晶系
orthorhombic
体积
237.17
ų
晶胞参数 a
4.4555
Å
晶胞参数 b
5.5265
Å
晶胞参数 c
9.6320
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
Li5La2Al5
Li
5.00 · 41.7%
La
2.00 · 16.7%
Al
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0374
eV/atom
形成能
-0.2533
eV/atom
校正后总能量
-41.1916
eV
原始总能量
-41.1916
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0321
eV
费米能级态密度
4.0851
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_3_spg47

分解产物

Li2La3Al7 Li2Al Li

计算时间

2023-06-19 02:23:40.921179

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: agm005659211).

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 agm005659211
data_agm005659211
_cell_length_a     4.45548
_cell_length_b     5.52654
_cell_length_c     9.63196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.17132
_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 0.50000 0.33362 1.00000
  Li2 Li 0.00000 0.00000 0.82965 1.00000
  Li3 Li 0.00000 0.00000 0.17035 1.00000
  Li4 Li 0.00000 0.50000 0.66638 1.00000
  Li5 Li 0.50000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.74989 0.25064 1.00000
  Al3 Al 0.50000 0.25011 0.74936 1.00000
  Al4 Al 0.50000 0.25011 0.25064 1.00000
  Al5 Al 0.50000 0.74989 0.74936 1.00000
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