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Li2H5Se2

Alexandria ALEX

Alex-ID: agm007310109 · 空间群: P1 (#1)

基础信息

化学式
Li2H5Se2
Alex-ID
agm007310109
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
258.42
ų
晶胞参数 a
4.0170
Å
晶胞参数 b
9.0227
Å
晶胞参数 c
7.8755
Å
α 角
111.05
°
β 角
75.96
°
γ 角
94.38
°

组成

元素组成(原子分数)
组成信息
化学式
Li2H5Se2
Li
4.00 · 22.2%
H
10.00 · 55.6%
Se
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0230
eV/atom
形成能
-0.4497
eV/atom
校正后总能量
-62.1105
eV
原始总能量
-62.1105
eV

电子结构

间接带隙
3.2644
eV
直接带隙
3.3136
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1605_spg1

分解产物

LiH7Se2 H2 Li2Se

计算时间

2024-02-09 14:49:57

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: agm007310109).

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 agm007310109
data_agm007310109
_cell_length_a     4.01702
_cell_length_b     9.02269
_cell_length_c     7.87550
_cell_angle_alpha  111.04966
_cell_angle_beta   75.95984
_cell_angle_gamma  94.38050
_cell_volume       258.41814
_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 0.25399 0.99577 0.20087 1.00000
  Li2 Li 0.48126 0.88162 0.70523 1.00000
  Li3 Li 0.71042 0.70195 0.19411 1.00000
  Li4 Li 0.85970 0.37607 0.76516 1.00000
  H1 H 0.21336 0.39974 0.09123 1.00000
  H2 H 0.50997 0.64798 0.69339 1.00000
  H3 H 0.54165 0.51983 0.30965 1.00000
  H4 H 0.39349 0.63282 0.62668 1.00000
  H5 H 0.72663 0.24018 0.38107 1.00000
  H6 H 0.85878 0.74115 0.90758 1.00000
  H7 H 0.72508 0.53185 0.32068 1.00000
  H8 H 0.50059 0.14853 0.80043 1.00000
  H9 H 0.10704 0.02237 0.48753 1.00000
  H10 H 0.62728 0.11517 0.70638 1.00000
  Se1 Se 0.84981 0.91787 0.97638 1.00000
  Se2 Se 0.28102 0.50022 0.97195 1.00000
  Se3 Se 0.07611 0.28189 0.41598 1.00000
  Se4 Se 0.11181 0.84497 0.44570 1.00000
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