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LiCu3H5

Alexandria ALEX

Alex-ID: agm006433972 · 空间群: C2/m (#12)

基础信息

化学式
LiCu3H5
Alex-ID
agm006433972
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
151.72
ų
晶胞参数 a
5.0251
Å
晶胞参数 b
5.0251
Å
晶胞参数 c
6.8738
Å
α 角
83.06
°
β 角
83.06
°
γ 角
62.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiCu3H5
Li
2.00 · 11.1%
Cu
6.00 · 33.3%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1732
eV/atom
形成能
0.0533
eV/atom
校正后总能量
-60.2257
eV
原始总能量
-60.2257
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0335
eV
费米能级态密度
2.0817
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_531_spg1

分解产物

Li3CuH4 CuH4 Cu

计算时间

2024-08-07 20:58:25.851242

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: agm006433972).

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 agm006433972
data_agm006433972
_cell_length_a     5.02509
_cell_length_b     5.02509
_cell_length_c     6.87380
_cell_angle_alpha  83.05616
_cell_angle_beta   83.05616
_cell_angle_gamma  61.99733
_cell_volume       151.72071
_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 0.83411 0.83411 0.37996 1.00000
  Li2 Li 0.16589 0.16589 0.62004 1.00000
  Cu1 Cu 0.59979 0.59979 0.13772 1.00000
  Cu2 Cu 0.81031 0.81031 0.76988 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.50000 0.50000 0.50000 1.00000
  Cu5 Cu 0.40021 0.40021 0.86228 1.00000
  Cu6 Cu 0.18969 0.18969 0.23012 1.00000
  H1 H 0.65163 0.17998 0.67415 1.00000
  H2 H 0.68479 0.31521 0.00000 1.00000
  H3 H 0.79442 0.79442 0.02731 1.00000
  H4 H 0.68000 0.68000 0.61873 1.00000
  H5 H 0.32000 0.32000 0.38127 1.00000
  H6 H 0.20558 0.20558 0.97269 1.00000
  H7 H 0.17998 0.65163 0.67415 1.00000
  H8 H 0.31521 0.68479 0.00000 1.00000
  H9 H 0.34837 0.82002 0.32585 1.00000
  H10 H 0.82002 0.34837 0.32585 1.00000
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