Li2CuH4

Alexandria ALEX

Alex-ID: agm071031069 · 空间群: Im-3m (#229)

Alexandria Database API

基础信息

化学式

Li2CuH4

Alex-ID

agm071031069

元素数

位点数

空间群

Im-3m (#229)

晶系

cubic

体积

382.09

Å³

晶胞参数 a

7.9176

晶胞参数 b

7.9176

晶胞参数 c

7.9176

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Li2CuH4

6.00 · 28.6%

3.00 · 14.3%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.6418

eV/atom

形成能

0.3590

eV/atom

校正后总能量

-55.3008

原始总能量

-55.3008

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.2112

总磁矩

2.1052

μB

其他信息

原型 ID

AB2C4_5642_spg229

分解产物

Li3CuH4 CuH4

计算时间

2024-10-15 10:07:22.272448

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: agm071031069).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm071031069
data_agm071031069
_cell_length_a     7.91762
_cell_length_b     7.91762
_cell_length_c     7.91762
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       382.08739
_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 0.76651 0.76651 0.00000 1.00000
  Li2 Li 0.23349 0.23349 0.00000 1.00000
  Li3 Li 0.00000 0.76651 0.76651 1.00000
  Li4 Li 0.00000 0.23349 0.23349 1.00000
  Li5 Li 0.76651 0.00000 0.76651 1.00000
  Li6 Li 0.23349 0.00000 0.23349 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  H1 H 0.29793 0.79793 0.50000 1.00000
  H2 H 0.70207 0.20207 0.50000 1.00000
  H3 H 0.50000 0.29793 0.79793 1.00000
  H4 H 0.50000 0.70207 0.20207 1.00000
  H5 H 0.79793 0.50000 0.29793 1.00000
  H6 H 0.20207 0.50000 0.70207 1.00000
  H7 H 0.50000 0.79793 0.29793 1.00000
  H8 H 0.50000 0.20207 0.70207 1.00000
  H9 H 0.79793 0.29793 0.50000 1.00000
  H10 H 0.20207 0.70207 0.50000 1.00000
  H11 H 0.70207 0.50000 0.20207 1.00000
  H12 H 0.29793 0.50000 0.79793 1.00000

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