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Li6AlHg5

Alexandria ALEX

Alex-ID: agm006108572 · 空间群: Immm (#71)

基础信息

化学式
Li6AlHg5
Alex-ID
agm006108572
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
215.49
ų
晶胞参数 a
4.6566
Å
晶胞参数 b
6.6461
Å
晶胞参数 c
8.1082
Å
α 角
114.20
°
β 角
107.91
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li6AlHg5
Li
6.00 · 50.0%
Hg
5.00 · 41.7%
Al
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0226
eV/atom
形成能
-0.2922
eV/atom
校正后总能量
-20.5398
eV
原始总能量
-20.5398
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
3.5094
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Li2AlHg LiHg

计算时间

2023-09-17 08:24:59.123109

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: agm006108572).

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 agm006108572
data_agm006108572
_cell_length_a     4.65664
_cell_length_b     6.64608
_cell_length_c     8.10823
_cell_angle_alpha  114.20000
_cell_angle_beta   107.90637
_cell_angle_gamma  89.99976
_cell_volume       215.48895
_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 0.83111 0.57812 0.66228 1.00000
  Li2 Li 0.83106 0.08389 0.66244 1.00000
  Li3 Li 0.49998 0.74219 0.99997 1.00000
  Li4 Li 0.50002 0.25781 0.00003 1.00000
  Li5 Li 0.16894 0.91611 0.33756 1.00000
  Li6 Li 0.16889 0.42188 0.33772 1.00000
  Hg1 Hg 0.65383 0.15559 0.31118 1.00000
  Hg2 Hg 0.33083 0.33200 0.66407 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66917 0.66800 0.33593 1.00000
  Hg5 Hg 0.34617 0.84441 0.68882 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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