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LiPSe

Alexandria ALEX

Alex-ID: agm002095232 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
LiPSe
Alex-ID
agm002095232
元素数
3
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
251.46
ų
晶胞参数 a
7.6923
Å
晶胞参数 b
3.5949
Å
晶胞参数 c
9.3361
Å
α 角
90.00
°
β 角
103.09
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiPSe
Li
4.00 · 33.3%
P
4.00 · 33.3%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1630
eV/atom
形成能
-0.5074
eV/atom
校正后总能量
-49.3454
eV
原始总能量
-49.3454
eV

电子结构

间接带隙
0.1717
eV
直接带隙
0.1717
eV
费米能级态密度
0.0939
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6042_spg5

分解产物

Li3PSe4 P Li2Se

计算时间

2021-11-11 00:35:16.929649

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: agm002095232).

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 agm002095232
data_agm002095232
_cell_length_a     7.69233
_cell_length_b     3.59485
_cell_length_c     9.33608
_cell_angle_alpha  90.00000
_cell_angle_beta   103.09117
_cell_angle_gamma  90.00000
_cell_volume       251.45910
_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 0.88427 0.47656 0.10516 1.00000
  Li2 Li 0.11573 0.47656 0.89484 1.00000
  Li3 Li 0.88427 0.97656 0.60516 1.00000
  Li4 Li 0.11573 0.97656 0.39484 1.00000
  P1 P 0.43465 0.09366 0.29463 1.00000
  P2 P 0.56535 0.09366 0.70537 1.00000
  P3 P 0.43465 0.59366 0.79463 1.00000
  P4 P 0.56535 0.59366 0.20537 1.00000
  Se1 Se 0.17128 0.99236 0.12344 1.00000
  Se2 Se 0.82872 0.99236 0.87656 1.00000
  Se3 Se 0.17128 0.49236 0.62344 1.00000
  Se4 Se 0.82872 0.49236 0.37656 1.00000
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