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LiNiH6

Alexandria ALEX

Alex-ID: agm112755360 · 空间群: P1 (#1)

基础信息

化学式
LiNiH6
Alex-ID
agm112755360
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
73.29
ų
晶胞参数 a
3.3850
Å
晶胞参数 b
5.1250
Å
晶胞参数 c
5.4613
Å
α 角
56.17
°
β 角
92.69
°
γ 角
109.05
°

组成

元素组成(原子分数)
组成信息
化学式
LiNiH6
Li
1.00 · 12.5%
Ni
1.00 · 12.5%
H
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0984
eV/atom
形成能
-0.1091
eV/atom
校正后总能量
-28.0088
eV
原始总能量
-28.0088
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.8612
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_97_spg5

分解产物

LiNiH3 H2

计算时间

2025-06-26 08:53:34

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: agm112755360).

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 agm112755360
data_agm112755360
_cell_length_a     3.38504
_cell_length_b     5.12500
_cell_length_c     5.46131
_cell_angle_alpha  56.17066
_cell_angle_beta   92.68691
_cell_angle_gamma  109.04805
_cell_volume       73.29029
_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 0.73115 0.22793 0.10059 1.00000
  Ni1 Ni 0.38939 0.61493 0.67652 1.00000
  H1 H 0.29802 0.45418 0.49583 1.00000
  H2 H 0.23601 0.25879 0.97486 1.00000
  H3 H 0.56248 0.98503 0.58566 1.00000
  H4 H 0.88640 0.60894 0.68257 1.00000
  H5 H 0.38767 0.67635 0.35811 1.00000
  H6 H 0.50889 0.84051 0.79253 1.00000
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