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SrLiU2N5

Alexandria ALEX

Alex-ID: agm005176786 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
SrLiU2N5
Alex-ID
agm005176786
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
236.32
ų
晶胞参数 a
6.4380
Å
晶胞参数 b
6.4380
Å
晶胞参数 c
7.2961
Å
α 角
116.18
°
β 角
116.18
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SrLiU2N5
Sr
2.00 · 11.1%
Li
2.00 · 11.1%
U
4.00 · 22.2%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1584
eV/atom
形成能
-1.2611
eV/atom
校正后总能量
-154.5848
eV
原始总能量
-154.5848
eV

电子结构

间接带隙
0.0022
eV
直接带隙
0.0022
eV
费米能级态密度
0.9175
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_275_spg140

分解产物

Sr3U3N8 UN2 Li3UN3

计算时间

2023-01-09 13:32:51.832208

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: agm005176786).

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 agm005176786
data_agm005176786
_cell_length_a     6.43797
_cell_length_b     6.43797
_cell_length_c     7.29605
_cell_angle_alpha  116.18017
_cell_angle_beta   116.18017
_cell_angle_gamma  90.00000
_cell_volume       236.31800
_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
  Sr1 Sr 0.25000 0.25000 0.50000 1.00000
  Sr2 Sr 0.75000 0.75000 0.50000 1.00000
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  U1 U 0.17081 0.32919 0.00000 1.00000
  U2 U 0.67081 0.17081 1.00000 1.00000
  U3 U 0.32919 0.82919 0.00000 1.00000
  U4 U 0.82919 0.67081 0.00000 1.00000
  N1 N 0.96420 0.46420 0.23753 1.00000
  N2 N 0.72666 0.22666 0.76247 1.00000
  N3 N 0.03580 0.53580 0.76247 1.00000
  N4 N 0.22666 0.03580 0.76247 1.00000
  N5 N 0.53580 0.72666 0.76247 1.00000
  N6 N 0.77334 0.96420 0.23753 1.00000
  N7 N 0.46420 0.27334 0.23753 1.00000
  N8 N 0.27334 0.77334 0.23753 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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