导航

HEAS Data Platform · 材料科学计算数据库

LiNi4

Alexandria ALEX

Alex-ID: agm005544533 · 空间群: C2/c (#15)

基础信息

化学式
LiNi4
Alex-ID
agm005544533
元素数
2
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
118.72
ų
晶胞参数 a
4.4982
Å
晶胞参数 b
4.7407
Å
晶胞参数 c
6.7090
Å
α 角
101.52
°
β 角
99.99
°
γ 角
117.26
°

组成

元素组成(原子分数)
组成信息
化学式
LiNi4
Li
2.00 · 20.0%
Ni
8.00 · 80.0%

能量与稳定性

凸包上方能量
0.2140
eV/atom
形成能
0.1882
eV/atom
校正后总能量
-48.2172
eV
原始总能量
-48.2172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
14.0412
总磁矩
4.2115
μB

其他信息

原型 ID

AB4_697_spg15

分解产物

Li5Ni6 LiNi7

计算时间

2023-05-29 00:51:53.006745

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: agm005544533).

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 agm005544533
data_agm005544533
_cell_length_a     4.49821
_cell_length_b     4.74072
_cell_length_c     6.70901
_cell_angle_alpha  101.52450
_cell_angle_beta   99.98771
_cell_angle_gamma  117.25517
_cell_volume       118.71589
_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 0.81525 0.06525 0.13050 1.00000
  Li2 Li 0.18475 0.93475 0.86950 1.00000
  Ni1 Ni 0.72838 0.97505 0.45988 1.00000
  Ni2 Ni 0.23150 0.48483 0.45988 1.00000
  Ni3 Ni 0.47374 0.53622 0.82711 1.00000
  Ni4 Ni 0.85337 0.29089 0.82711 1.00000
  Ni5 Ni 0.52626 0.46378 0.17289 1.00000
  Ni6 Ni 0.14663 0.70911 0.17289 1.00000
  Ni7 Ni 0.76850 0.51517 0.54012 1.00000
  Ni8 Ni 0.27162 0.02495 0.54012 1.00000
获取直接链接