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Li2SmReN4

Alexandria ALEX

Alex-ID: agm004774745 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Li2SmReN4
Alex-ID
agm004774745
元素数
4
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
208.72
ų
晶胞参数 a
6.1178
Å
晶胞参数 b
6.6246
Å
晶胞参数 c
8.0629
Å
α 角
126.22
°
β 角
125.52
°
γ 角
78.99
°

组成

元素组成（原子分数）
组成信息
化学式
Li2SmReN4
Li
4.00 · 25.0%
Sm
2.00 · 12.5%
Re
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0601
eV/atom
形成能
-0.8911
eV/atom
校正后总能量
-119.8753
eV
原始总能量
-119.8753
eV

电子结构

间接带隙
2.1720
eV
直接带隙
2.2093
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_650_spg1

分解产物

Li2SmReN4

计算时间

2023-02-07 16:56:38.661351

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: agm004774745).

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 agm004774745
data_agm004774745
_cell_length_a     6.11775
_cell_length_b     6.62463
_cell_length_c     8.06289
_cell_angle_alpha  126.22190
_cell_angle_beta   125.51511
_cell_angle_gamma  78.99388
_cell_volume       208.71924
_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 0.50687 0.05277 0.10719 1.00000
  Li2 Li 0.42970 0.09682 0.77527 1.00000
  Li3 Li 0.98541 0.84231 0.35926 1.00000
  Li4 Li 0.50599 0.63463 0.07700 1.00000
  Sm1 Sm 0.82141 0.28274 0.76229 1.00000
  Sm2 Sm 0.13476 0.53908 0.57227 1.00000
  Re1 Re 0.51148 0.55697 0.35796 1.00000
  Re2 Re 0.00126 0.95352 0.10588 1.00000
  N1 N 0.19365 0.80311 0.97288 1.00000
  N2 N 0.71089 0.36498 0.46625 1.00000
  N3 N 0.31766 0.71433 0.48711 1.00000
  N4 N 0.84580 0.18843 0.04886 1.00000
  N5 N 0.73124 0.71095 0.98730 1.00000
  N6 N 0.76252 0.79104 0.45673 1.00000
  N7 N 0.23973 0.13624 0.45793 1.00000
  N8 N 0.30162 0.33210 0.00583 1.00000
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