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LiDy(H2Au)4

Alexandria ALEX

Alex-ID: agm007042437 · 空间群: P1 (#1)

基础信息

化学式
LiDy(H2Au)4
Alex-ID
agm007042437
元素数
4
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
172.65
ų
晶胞参数 a
5.9295
Å
晶胞参数 b
7.0828
Å
晶胞参数 c
6.2420
Å
α 角
53.80
°
β 角
62.44
°
γ 角
56.45
°

组成

元素组成(原子分数)
组成信息
化学式
LiDy(H2Au)4
Li
1.00 · 7.1%
Dy
1.00 · 7.1%
H
8.00 · 57.1%
Au
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1472
eV/atom
形成能
-0.1698
eV/atom
校正后总能量
-47.9222
eV
原始总能量
-47.9222
eV

电子结构

间接带隙
0.7088
eV
直接带隙
1.2179
eV
费米能级态密度
-0.0541
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_910_spg119

分解产物

LiAu3 DyAu4 DyH3 H6Au

计算时间

2025-06-11 22:20:58

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: agm007042437).

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 agm007042437
data_agm007042437
_cell_length_a     5.92952
_cell_length_b     7.08281
_cell_length_c     6.24204
_cell_angle_alpha  53.80475
_cell_angle_beta   62.43573
_cell_angle_gamma  56.45029
_cell_volume       172.65159
_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 0.75715 0.51538 0.25616 1.00000
  Dy1 Dy 0.05987 0.95292 0.96187 1.00000
  H1 H 0.36241 0.68487 0.22298 1.00000
  H2 H 0.93143 0.18257 0.18595 1.00000
  H3 H 0.64308 0.90155 0.15496 1.00000
  H4 H 0.49907 0.79017 0.79450 1.00000
  H5 H 0.71176 0.34631 0.86567 1.00000
  H6 H 0.95178 0.77048 0.84062 1.00000
  H7 H 0.22317 0.27535 0.79751 1.00000
  H8 H 0.14266 0.50123 0.18109 1.00000
  Au1 Au 0.49064 0.32404 0.80066 1.00000
  Au2 Au 0.55627 0.85131 0.47624 1.00000
  Au3 Au 0.22631 0.43151 0.45042 1.00000
  Au4 Au 0.94441 0.97230 0.51140 1.00000
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