LiPuN2

Alexandria ALEX

Alex-ID: agm005751920 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式

LiPuN2

Alex-ID

agm005751920

元素数

位点数

空间群

Pmmn (#59)

晶系

orthorhombic

体积

99.28

Å³

晶胞参数 a

3.4020

晶胞参数 b

5.1772

晶胞参数 c

6.5837

α 角

90.00

β 角

58.89

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiPuN2

2.00 · 25.0%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.2015

eV/atom

形成能

-0.9635

eV/atom

校正后总能量

-72.0090

原始总能量

-72.0090

电子结构

间接带隙

0.0000

直接带隙

0.0023

费米能级态密度

9.5391

总磁矩

6.0000

μB

其他信息

原型 ID

ABC2_53_spg59

分解产物

LiPuN2

计算时间

2023-07-12 05:34:41.276922

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: agm005751920).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005751920
data_agm005751920
_cell_length_a     3.40202
_cell_length_b     5.17717
_cell_length_c     6.58365
_cell_angle_alpha  90.00048
_cell_angle_beta   58.89032
_cell_angle_gamma  89.99789
_cell_volume       99.27993
_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 0.50000 0.39294 0.25000 1.00000
  Li2 Li 0.50000 0.60706 0.75000 1.00000
  Pu1 Pu 0.99999 0.88565 0.25001 1.00000
  Pu2 Pu 0.00001 0.11435 0.74999 1.00000
  N1 N 0.25422 0.78703 0.49575 1.00000
  N2 N 0.74578 0.21297 0.50425 1.00000
  N3 N 0.25423 0.21297 0.99574 1.00000
  N4 N 0.74577 0.78703 0.00426 1.00000

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