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LiLa2GeAu6

Alexandria ALEX

Alex-ID: agm004921955 · 空间群: C2/m (#12)

基础信息

化学式
LiLa2GeAu6
Alex-ID
agm004921955
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
226.35
ų
晶胞参数 a
7.0284
Å
晶胞参数 b
6.9258
Å
晶胞参数 c
7.0420
Å
α 角
81.45
°
β 角
45.90
°
γ 角
99.09
°

组成

元素组成(原子分数)
组成信息
化学式
LiLa2GeAu6
Li
1.00 · 10.0%
La
2.00 · 20.0%
Ge
1.00 · 10.0%
Au
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1806
eV/atom
形成能
-0.5109
eV/atom
校正后总能量
-41.1591
eV
原始总能量
-41.1591
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
5.0890
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_393_spg12

分解产物

La14Au51 La(GeAu)2 LaGeAu LiAu

计算时间

2023-01-13 10:26:46.497975

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: agm004921955).

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 agm004921955
data_agm004921955
_cell_length_a     7.02843
_cell_length_b     6.92576
_cell_length_c     7.04198
_cell_angle_alpha  81.45346
_cell_angle_beta   45.90420
_cell_angle_gamma  99.09116
_cell_volume       226.35349
_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 0.50000 0.50000 0.00000 1.00000
  La1 La 0.26131 0.78351 0.47847 1.00000
  La2 La 0.73869 0.21649 0.52153 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.27907 0.76843 0.01174 1.00000
  Au2 Au 0.74458 0.58901 0.15379 1.00000
  Au3 Au 0.22118 0.23390 0.48966 1.00000
  Au4 Au 0.72093 0.23157 0.98826 1.00000
  Au5 Au 0.25542 0.41099 0.84621 1.00000
  Au6 Au 0.77882 0.76610 0.51034 1.00000
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