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LiNi2

Alexandria ALEX

Alex-ID: agm005443449 · 空间群: Imma (#74)

基础信息

化学式
LiNi2
Alex-ID
agm005443449
元素数
2
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
76.16
ų
晶胞参数 a
7.8548
Å
晶胞参数 b
7.8548
Å
晶胞参数 c
7.8548
Å
α 角
162.18
°
β 角
149.06
°
γ 角
35.93
°

组成

元素组成(原子分数)
组成信息
化学式
LiNi2
Li
2.00 · 33.3%
Ni
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2301
eV/atom
形成能
0.1897
eV/atom
校正后总能量
-25.8249
eV
原始总能量
-25.8249
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
8.0520
总磁矩
1.6870
μB

其他信息

原型 ID

AB2_59_spg74

分解产物

Li5Ni6 LiNi7

计算时间

2023-03-21 10:47:56.556752

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: agm005443449).

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 agm005443449
data_agm005443449
_cell_length_a     7.85484
_cell_length_b     7.85484
_cell_length_c     7.85484
_cell_angle_alpha  162.18484
_cell_angle_beta   149.06097
_cell_angle_gamma  35.92718
_cell_volume       76.15855
_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 0.11821 0.36821 0.75000 1.00000
  Li2 Li 0.88179 0.63179 0.25000 1.00000
  Ni1 Ni 0.71725 0.96725 0.75000 1.00000
  Ni2 Ni 0.28275 0.03275 0.25000 1.00000
  Ni3 Ni 0.56501 0.81501 0.75000 1.00000
  Ni4 Ni 0.43499 0.18499 0.25000 1.00000
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