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Li4Pr3YSe8

Alexandria ALEX

Alex-ID: agm045164138 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Li4Pr3YSe8
Alex-ID
agm045164138
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
399.11
ų
晶胞参数 a
8.1375
Å
晶胞参数 b
8.1375
Å
晶胞参数 c
8.1375
Å
α 角
62.12
°
β 角
62.12
°
γ 角
62.12
°

组成

元素组成（原子分数）
组成信息
化学式
Li4Pr3YSe8
Li
4.00 · 25.0%
Pr
3.00 · 18.8%
Y
1.00 · 6.3%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-1.6574
eV/atom
校正后总能量
-82.9132
eV
原始总能量
-82.9132
eV

电子结构

间接带隙
1.3169
eV
直接带隙
1.3169
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

LiYSe2 Pr2Se3 Li2Se

计算时间

2024-11-10 07:48:30.719402

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: agm045164138).

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 agm045164138
data_agm045164138
_cell_length_a     8.13750
_cell_length_b     8.13750
_cell_length_c     8.13750
_cell_angle_alpha  62.12278
_cell_angle_beta   62.12278
_cell_angle_gamma  62.12278
_cell_volume       399.10529
_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 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75163 0.23866 0.75163 1.00000
  Se2 Se 0.75163 0.75163 0.23866 1.00000
  Se3 Se 0.75410 0.75410 0.75410 1.00000
  Se4 Se 0.23866 0.75163 0.75163 1.00000
  Se5 Se 0.76134 0.24837 0.24837 1.00000
  Se6 Se 0.24590 0.24590 0.24590 1.00000
  Se7 Se 0.24837 0.24837 0.76134 1.00000
  Se8 Se 0.24837 0.76134 0.24837 1.00000
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