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Li6SeO6

Alexandria ALEX

Alex-ID: agm024011641 · 空间群: R-3 (#148)

基础信息

化学式
Li6SeO6
Alex-ID
agm024011641
元素数
3
位点数
13
空间群
R-3 (#148)
晶系
trigonal
体积
120.89
ų
晶胞参数 a
5.0699
Å
晶胞参数 b
5.0699
Å
晶胞参数 c
5.0699
Å
α 角
101.68
°
β 角
101.68
°
γ 角
101.68
°

组成

元素组成(原子分数)
组成信息
化学式
Li6SeO6
Li
6.00 · 46.2%
Se
1.00 · 7.7%
O
6.00 · 46.2%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-1.9661
eV/atom
校正后总能量
-70.2826
eV
原始总能量
-66.0689
eV

电子结构

间接带隙
2.2517
eV
直接带隙
2.7134
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C6_15_spg148

分解产物

Li4SeO5 Li2O

计算时间

2025-03-05 05:43:13

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: agm024011641).

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 agm024011641
data_agm024011641
_cell_length_a     5.06988
_cell_length_b     5.06988
_cell_length_c     5.06988
_cell_angle_alpha  101.67585
_cell_angle_beta   101.67585
_cell_angle_gamma  101.67585
_cell_volume       120.88804
_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 0.73066 0.89563 0.41748 1.00000
  Li2 Li 0.41748 0.73066 0.89563 1.00000
  Li3 Li 0.89563 0.41748 0.73066 1.00000
  Li4 Li 0.26934 0.10437 0.58252 1.00000
  Li5 Li 0.58252 0.26934 0.10437 1.00000
  Li6 Li 0.10437 0.58252 0.26934 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  O1 O 0.78753 0.68200 0.05261 1.00000
  O2 O 0.05261 0.78753 0.68200 1.00000
  O3 O 0.68200 0.05261 0.78753 1.00000
  O4 O 0.21247 0.31800 0.94739 1.00000
  O5 O 0.94739 0.21247 0.31800 1.00000
  O6 O 0.31800 0.94739 0.21247 1.00000
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