LiAl6Pd

Alexandria ALEX

Alex-ID: agm005808263 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

LiAl6Pd

Alex-ID

agm005808263

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

151.03

Å³

晶胞参数 a

4.0381

晶胞参数 b

4.0381

晶胞参数 c

9.2620

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

LiAl6Pd

1.00 · 12.5%

6.00 · 75.0%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.1064

eV/atom

形成能

-0.2146

eV/atom

校正后总能量

-31.2963

原始总能量

-31.2963

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.9804

总磁矩

0.0000

μB

其他信息

原型 ID

ABC6_37_spg123

分解产物

Li(Al2Pd)2 LiAl19 LiAl2Pd

计算时间

2023-07-24 22:22:28.368079

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: agm005808263).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005808263
data_agm005808263
_cell_length_a     4.03805
_cell_length_b     4.03805
_cell_length_c     9.26203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.02559
_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 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.66997 1.00000
  Al2 Al 0.00000 0.50000 0.66997 1.00000
  Al3 Al 0.50000 0.50000 0.13858 1.00000
  Al4 Al 0.50000 0.50000 0.86142 1.00000
  Al5 Al 0.00000 0.50000 0.33003 1.00000
  Al6 Al 0.50000 0.00000 0.33003 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000

获取直接链接