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Li3Pu3ReN8

Alexandria ALEX

Alex-ID: agm004701705 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Li3Pu3ReN8
Alex-ID
agm004701705
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
191.32
ų
晶胞参数 a
6.6303
Å
晶胞参数 b
6.6305
Å
晶胞参数 c
6.3162
Å
α 角
121.65
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li3Pu3ReN8
Li
3.00 · 20.0%
Pu
3.00 · 20.0%
Re
1.00 · 6.7%
N
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.2086
eV/atom
形成能
-0.8379
eV/atom
校正后总能量
-137.3734
eV
原始总能量
-137.3734
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
15.9969
总磁矩
10.0036
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

LiN3 Pu2N3 Pu3ReN6 Li5ReN4

计算时间

2023-02-08 18:36:55.722402

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: agm004701705).

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 agm004701705
data_agm004701705
_cell_length_a     6.63030
_cell_length_b     6.63052
_cell_length_c     6.31623
_cell_angle_alpha  121.65267
_cell_angle_beta   89.99516
_cell_angle_gamma  119.99722
_cell_volume       191.31557
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.50000 1.00000
  N1 N 0.26095 0.52183 0.28265 1.00000
  N2 N 0.73905 0.47817 0.71735 1.00000
  N3 N 0.77767 0.55533 0.29218 1.00000
  N4 N 0.22233 0.44467 0.70782 1.00000
  N5 N 0.77772 0.01458 0.29218 1.00000
  N6 N 0.22228 0.98542 0.70782 1.00000
  N7 N 0.23696 0.01464 0.29221 1.00000
  N8 N 0.76304 0.98536 0.70779 1.00000
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