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LiNiP2

Alexandria ALEX

Alex-ID: agm005750067 · 空间群: C2/c (#15)

基础信息

化学式
LiNiP2
Alex-ID
agm005750067
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
110.85
ų
晶胞参数 a
5.5010
Å
晶胞参数 b
5.2668
Å
晶胞参数 c
5.3268
Å
α 角
106.33
°
β 角
121.09
°
γ 角
57.01
°

组成

元素组成(原子分数)
组成信息
化学式
LiNiP2
Li
2.00 · 25.0%
Ni
2.00 · 25.0%
P
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0222
eV/atom
形成能
-0.5056
eV/atom
校正后总能量
-41.0800
eV
原始总能量
-41.0800
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
3.5612
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_470_spg15

分解产物

Li2NiP2 NiP2

计算时间

2023-07-12 05:24:06.874496

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: agm005750067).

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 agm005750067
data_agm005750067
_cell_length_a     5.50103
_cell_length_b     5.26676
_cell_length_c     5.32682
_cell_angle_alpha  106.33020
_cell_angle_beta   121.08789
_cell_angle_gamma  57.00704
_cell_volume       110.85267
_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 0.09944 0.25000 0.69888 1.00000
  Li2 Li 0.90056 0.75000 0.30112 1.00000
  Ni1 Ni 0.77757 0.25000 0.05514 1.00000
  Ni2 Ni 0.22243 0.75000 0.94486 1.00000
  P1 P 0.69785 0.89544 0.72131 1.00000
  P2 P 0.52346 0.60456 0.72131 1.00000
  P3 P 0.30215 0.10456 0.27869 1.00000
  P4 P 0.47654 0.39544 0.27869 1.00000
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