Li3SiO4

Alexandria ALEX

Alex-ID: agm005257585 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Li3SiO4

Alex-ID

agm005257585

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

174.56

Å³

晶胞参数 a

5.3088

晶胞参数 b

5.3088

晶胞参数 c

6.1942

α 角

90.00

β 角

90.00

γ 角

90.53

组成

元素组成（原子分数）

组成信息

化学式

Li3SiO4

6.00 · 37.5%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0985

eV/atom

形成能

-2.5264

eV/atom

校正后总能量

-102.4165

原始总能量

-96.7982

电子结构

间接带隙

0.0000

直接带隙

0.0197

费米能级态密度

9.2465

总磁矩

2.0644

μB

其他信息

原型 ID

AB3C4_654_spg63

分解产物

Li2SiO3 Li4SiO4 LiO8

计算时间

2023-05-07 03:52:58.009284

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: agm005257585).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005257585
data_agm005257585
_cell_length_a     5.30876
_cell_length_b     5.30876
_cell_length_c     6.19423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.53460
_cell_volume       174.56360
_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 0.82464 0.82464 0.50000 1.00000
  Li2 Li 0.17536 0.17536 0.00000 1.00000
  Li3 Li 0.17536 0.17536 0.50000 1.00000
  Li4 Li 0.82464 0.82464 0.00000 1.00000
  Li5 Li 0.31432 0.68568 0.75000 1.00000
  Li6 Li 0.68568 0.31432 0.25000 1.00000
  Si1 Si 0.68265 0.31735 0.75000 1.00000
  Si2 Si 0.31735 0.68265 0.25000 1.00000
  O1 O 0.19594 0.80406 0.46912 1.00000
  O2 O 0.80406 0.19594 0.96912 1.00000
  O3 O 0.80406 0.19594 0.53088 1.00000
  O4 O 0.19594 0.80406 0.03088 1.00000
  O5 O 0.71533 0.62695 0.75000 1.00000
  O6 O 0.28467 0.37305 0.25000 1.00000
  O7 O 0.62695 0.71533 0.25000 1.00000
  O8 O 0.37305 0.28467 0.75000 1.00000

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