导航

HEAS Data Platform · 材料科学计算数据库

Li5CuH5

Alexandria ALEX

Alex-ID: agm006532017 · 空间群: C2/m (#12)

基础信息

化学式
Li5CuH5
Alex-ID
agm006532017
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
94.33
ų
晶胞参数 a
4.8652
Å
晶胞参数 b
4.8652
Å
晶胞参数 c
5.6616
Å
α 角
72.60
°
β 角
72.60
°
γ 角
48.16
°

组成

元素组成(原子分数)
组成信息
化学式
Li5CuH5
Li
5.00 · 45.5%
Cu
1.00 · 9.1%
H
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1733
eV/atom
形成能
-0.2628
eV/atom
校正后总能量
-32.8184
eV
原始总能量
-32.8184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
1.5604
总磁矩
-0.0003
μB

其他信息

原型 ID

AB5C5_18_spg5

分解产物

Cu LiH

计算时间

2024-08-07 20:43:17.426399

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: agm006532017).

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 agm006532017
data_agm006532017
_cell_length_a     4.86524
_cell_length_b     4.86524
_cell_length_c     5.66163
_cell_angle_alpha  72.59584
_cell_angle_beta   72.59584
_cell_angle_gamma  48.16049
_cell_volume       94.33206
_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 0.32804 0.32804 0.82221 1.00000
  Li2 Li 0.33064 0.33064 0.34424 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Li4 Li 0.66936 0.66936 0.65576 1.00000
  Li5 Li 0.67196 0.67196 0.17779 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.15846 0.15846 0.66707 1.00000
  H2 H 0.15248 0.15248 0.19066 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  H4 H 0.84752 0.84752 0.80934 1.00000
  H5 H 0.84154 0.84154 0.33293 1.00000
获取直接链接