导航

HEAS Data Platform · 材料科学计算数据库

LiPN2

Alexandria ALEX

Alex-ID: agm005656160 · 空间群: Cm (#8)

基础信息

化学式
LiPN2
Alex-ID
agm005656160
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
77.70
ų
晶胞参数 a
2.8350
Å
晶胞参数 b
4.9773
Å
晶胞参数 c
5.7898
Å
α 角
83.14
°
β 角
90.01
°
γ 角
73.46
°

组成

元素组成(原子分数)
组成信息
化学式
LiPN2
Li
2.00 · 25.0%
P
2.00 · 25.0%
N
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2586
eV/atom
形成能
-0.7418
eV/atom
校正后总能量
-52.3919
eV
原始总能量
-52.3919
eV

电子结构

间接带隙
1.6520
eV
直接带隙
1.6656
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1272_spg8

分解产物

LiPN2

计算时间

2023-07-12 05:16:40.445613

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: agm005656160).

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 agm005656160
data_agm005656160
_cell_length_a     2.83497
_cell_length_b     4.97730
_cell_length_c     5.78984
_cell_angle_alpha  83.13947
_cell_angle_beta   90.00672
_cell_angle_gamma  73.45647
_cell_volume       77.70480
_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 0.60802 0.47719 0.98256 1.00000
  Li2 Li 0.85596 0.98105 0.75251 1.00000
  P1 P 0.35825 0.97675 0.21494 1.00000
  P2 P 0.10819 0.47703 0.46867 1.00000
  N1 N 0.18951 0.31429 0.23843 1.00000
  N2 N 0.92904 0.83530 0.38828 1.00000
  N3 N 0.63847 0.41652 0.62002 1.00000
  N4 N 0.39972 0.89367 0.96916 1.00000
获取直接链接