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Li2H3Au2

Alexandria ALEX

Alex-ID: agm007250451 · 空间群: Cmce (#64)

基础信息

化学式
Li2H3Au2
Alex-ID
agm007250451
元素数
3
位点数
14
空间群
Cmce (#64)
晶系
orthorhombic
体积
148.35
ų
晶胞参数 a
4.5161
Å
晶胞参数 b
5.7641
Å
晶胞参数 c
7.4961
Å
α 角
49.49
°
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
Li2H3Au2
Li
4.00 · 28.6%
H
6.00 · 42.9%
Au
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0851
eV/atom
形成能
-0.2552
eV/atom
校正后总能量
-43.7765
eV
原始总能量
-43.7765
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
3.0121
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_3076_spg2

分解产物

LiH2Au LiAu

计算时间

2024-02-09 06:10:23

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: agm007250451).

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 agm007250451
data_agm007250451
_cell_length_a     4.51609
_cell_length_b     5.76412
_cell_length_c     7.49614
_cell_angle_alpha  49.48732
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.35326
_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 0.75061 0.73453 0.13282 1.00000
  Li2 Li 0.74939 0.73453 0.63282 1.00000
  Li3 Li 0.25061 0.26547 0.36718 1.00000
  Li4 Li 0.24939 0.26547 0.86718 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  H3 H 0.24863 0.78179 0.10906 1.00000
  H4 H 0.74863 0.21821 0.39094 1.00000
  H5 H 0.25137 0.78179 0.60906 1.00000
  H6 H 0.75137 0.21821 0.89094 1.00000
  Au1 Au 0.21318 0.77834 0.86046 1.00000
  Au2 Au 0.71318 0.22166 0.63954 1.00000
  Au3 Au 0.28682 0.77834 0.36046 1.00000
  Au4 Au 0.78682 0.22166 0.13954 1.00000
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