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Li2Pa2Se5

Alexandria ALEX

Alex-ID: agm003313892 · 空间群: Ima2 (#46)

基础信息

化学式
Li2Pa2Se5
Alex-ID
agm003313892
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
430.94
ų
晶胞参数 a
7.2721
Å
晶胞参数 b
6.8765
Å
晶胞参数 c
9.9653
Å
α 角
110.18
°
β 角
111.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Pa2Se5
Li
4.00 · 22.2%
Pa
4.00 · 22.2%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1281
eV/atom
形成能
-1.2118
eV/atom
校正后总能量
-102.3676
eV
原始总能量
-102.3676
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0233
eV
费米能级态密度
10.5732
总磁矩
4.0427
μB

其他信息

原型 ID

A2B2C5_333_spg46

分解产物

Li2PaSe3 PaSe2

计算时间

2022-01-20 04:12:02.011412

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: agm003313892).

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 agm003313892
data_agm003313892
_cell_length_a     7.27207
_cell_length_b     6.87647
_cell_length_c     9.96530
_cell_angle_alpha  110.18306
_cell_angle_beta   111.39956
_cell_angle_gamma  90.00000
_cell_volume       430.93870
_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 0.97284 0.00000 1.00000
  Li2 Li 0.50000 0.47284 0.00000 1.00000
  Li3 Li 0.14428 0.33209 0.50000 1.00000
  Li4 Li 0.85572 0.83209 0.50000 1.00000
  Pa1 Pa 0.15662 0.61671 0.18959 1.00000
  Pa2 Pa 0.84338 0.42712 0.81040 1.00000
  Pa3 Pa 0.53298 0.11671 0.18959 1.00000
  Pa4 Pa 0.46702 0.92712 0.81041 1.00000
  Se1 Se 0.24037 0.70902 0.94144 1.00000
  Se2 Se 0.75963 0.76758 0.05856 1.00000
  Se3 Se 0.20107 0.20902 0.94144 1.00000
  Se4 Se 0.79893 0.26758 0.05856 1.00000
  Se5 Se 0.25372 0.05658 0.30351 1.00000
  Se6 Se 0.74628 0.75307 0.69649 1.00000
  Se7 Se 0.54979 0.55658 0.30351 1.00000
  Se8 Se 0.45021 0.25307 0.69649 1.00000
  Se9 Se 0.18315 0.70100 0.50000 1.00000
  Se10 Se 0.81686 0.20100 0.50000 1.00000
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