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Li(H3Au)4

Alexandria ALEX

Alex-ID: agm006489280 · 空间群: P1 (#1)

基础信息

化学式
Li(H3Au)4
Alex-ID
agm006489280
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
187.39
ų
晶胞参数 a
5.0962
Å
晶胞参数 b
4.8577
Å
晶胞参数 c
8.1822
Å
α 角
72.85
°
β 角
89.92
°
γ 角
76.14
°

组成

元素组成(原子分数)
组成信息
化学式
Li(H3Au)4
Li
1.00 · 5.9%
H
12.00 · 70.6%
Au
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.1720
eV/atom
形成能
0.0718
eV/atom
校正后总能量
-52.6798
eV
原始总能量
-52.6798
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
1.5942
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_2122_spg1

分解产物

LiH2Au H6Au LiAu3

计算时间

2025-05-27 23:10:39

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: agm006489280).

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 agm006489280
data_agm006489280
_cell_length_a     5.09616
_cell_length_b     4.85769
_cell_length_c     8.18218
_cell_angle_alpha  72.85039
_cell_angle_beta   89.92403
_cell_angle_gamma  76.14119
_cell_volume       187.38902
_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 0.05954 0.79713 0.08164 1.00000
  H1 H 0.94982 0.41520 0.23824 1.00000
  H2 H 0.28165 0.99774 0.74346 1.00000
  H3 H 0.49061 0.67948 0.03700 1.00000
  H4 H 0.44161 0.37158 0.76810 1.00000
  H5 H 0.64342 0.10663 0.07225 1.00000
  H6 H 0.39613 0.08476 0.38299 1.00000
  H7 H 0.77064 0.29872 0.50792 1.00000
  H8 H 0.14888 0.76506 0.32158 1.00000
  H9 H 0.52952 0.97397 0.38529 1.00000
  H10 H 0.12873 0.19857 0.99987 1.00000
  H11 H 0.96576 0.68117 0.86610 1.00000
  H12 H 0.00731 0.67173 0.58047 1.00000
  Au1 Au 0.80899 0.40771 0.01202 1.00000
  Au2 Au 0.98114 0.52572 0.41699 1.00000
  Au3 Au 0.92997 0.98075 0.68434 1.00000
  Au4 Au 0.46629 0.04408 0.90174 1.00000
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