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La2Cu2H5

Alexandria ALEX

Alex-ID: agm007137364 · 空间群: Imma (#74)

基础信息

化学式
La2Cu2H5
Alex-ID
agm007137364
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
207.36
ų
晶胞参数 a
5.2168
Å
晶胞参数 b
5.2244
Å
晶胞参数 c
8.4511
Å
α 角
107.93
°
β 角
107.90
°
γ 角
90.09
°

组成

元素组成(原子分数)
组成信息
化学式
La2Cu2H5
La
4.00 · 22.2%
Cu
4.00 · 22.2%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1926
eV/atom
形成能
-0.3625
eV/atom
校正后总能量
-75.2719
eV
原始总能量
-75.2719
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
6.4003
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_221_spg46

分解产物

La2H5 Cu

计算时间

2025-05-27 17:32:36

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: agm007137364).

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 agm007137364
data_agm007137364
_cell_length_a     5.21681
_cell_length_b     5.22437
_cell_length_c     8.45106
_cell_angle_alpha  107.92795
_cell_angle_beta   107.89699
_cell_angle_gamma  90.08557
_cell_volume       207.36377
_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
  La1 La 0.62666 0.12568 0.25279 1.00000
  La2 La 0.37334 0.87432 0.74721 1.00000
  La3 La 0.12579 0.62653 0.25254 1.00000
  La4 La 0.87421 0.37347 0.74746 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.25175 0.28326 0.50034 1.00000
  Cu4 Cu 0.74825 0.71674 0.49966 1.00000
  H1 H 0.75292 0.25288 0.00548 1.00000
  H2 H 0.74713 0.74742 0.99430 1.00000
  H3 H 0.25287 0.25258 0.00570 1.00000
  H4 H 0.24708 0.74713 0.99452 1.00000
  H5 H 0.12897 0.13532 0.25866 1.00000
  H6 H 0.87103 0.86468 0.74134 1.00000
  H7 H 0.62946 0.62298 0.25862 1.00000
  H8 H 0.37054 0.37702 0.74138 1.00000
  H9 H 0.50000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
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