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LiCu2H7

Alexandria ALEX

Alex-ID: agm006198536 · 空间群: P1 (#1)

基础信息

化学式
LiCu2H7
Alex-ID
agm006198536
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
94.90
ų
晶胞参数 a
2.7728
Å
晶胞参数 b
2.7593
Å
晶胞参数 c
17.3647
Å
α 角
124.50
°
β 角
73.26
°
γ 角
119.92
°

组成

元素组成(原子分数)
组成信息
化学式
LiCu2H7
H
7.00 · 70.0%
Cu
2.00 · 20.0%
Li
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0747
eV/atom
形成能
-0.0392
eV/atom
校正后总能量
-33.3041
eV
原始总能量
-33.3041
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5836
eV
费米能级态密度
0.5697
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1173_spg1

分解产物

Li3CuH4 CuH4 Cu

计算时间

2024-02-01 10:12:57

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: agm006198536).

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 agm006198536
data_agm006198536
_cell_length_a     2.77283
_cell_length_b     2.75929
_cell_length_c     17.36466
_cell_angle_alpha  124.50146
_cell_angle_beta   73.26035
_cell_angle_gamma  119.91906
_cell_volume       94.89507
_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
  H1 H 0.22734 0.03131 0.21284 1.00000
  H2 H 0.60801 0.08402 0.83990 1.00000
  H3 H 0.88564 0.02344 0.66446 1.00000
  H4 H 0.42498 0.28597 0.05242 1.00000
  H5 H 0.55999 0.50975 0.42712 1.00000
  H6 H 0.09955 0.26692 0.24558 1.00000
  H7 H 0.56103 0.03381 0.88015 1.00000
  Cu1 Cu 0.55307 0.20195 0.62103 1.00000
  Cu2 Cu 0.22340 0.99412 0.46995 1.00000
  Li1 Li 0.08938 0.62612 0.05473 1.00000
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