LiAlSiO4

Alexandria ALEX

Alex-ID: agm005286596 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

LiAlSiO4

Alex-ID

agm005286596

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

337.65

Å³

晶胞参数 a

5.1574

晶胞参数 b

8.2156

晶胞参数 c

8.3009

α 角

73.74

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiAlSiO4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0220

eV/atom

形成能

-3.1898

eV/atom

校正后总能量

-212.9746

原始总能量

-201.7380

电子结构

间接带隙

5.0332

直接带隙

5.0611

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABCD4_16_spg7

分解产物

LiAlSiO4

计算时间

2022-12-13 00:24:06.915166

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: agm005286596).

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 agm005286596
data_agm005286596
_cell_length_a     5.15743
_cell_length_b     8.21562
_cell_length_c     8.30094
_cell_angle_alpha  73.73924
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.65335
_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 0.33082 0.49992 0.72666 1.00000
  Li2 Li 0.15681 0.97359 0.41629 1.00000
  Li3 Li 0.84319 0.97359 0.91629 1.00000
  Li4 Li 0.66918 0.49992 0.22666 1.00000
  Al1 Al 0.17844 0.36783 0.12529 1.00000
  Al2 Al 0.66965 0.86689 0.28330 1.00000
  Al3 Al 0.33035 0.86689 0.78330 1.00000
  Al4 Al 0.82156 0.36783 0.62529 1.00000
  Si1 Si 0.82800 0.74042 0.66273 1.00000
  Si2 Si 0.67393 0.24624 0.99944 1.00000
  Si3 Si 0.17200 0.74042 0.16273 1.00000
  Si4 Si 0.32607 0.24624 0.49944 1.00000
  O1 O 0.37822 0.32322 0.97091 1.00000
  O2 O 0.86278 0.71630 0.21658 1.00000
  O3 O 0.70807 0.05456 0.12350 1.00000
  O4 O 0.84801 0.37949 0.07117 1.00000
  O5 O 0.70410 0.55910 0.65735 1.00000
  O6 O 0.22240 0.21931 0.32158 1.00000
  O7 O 0.33541 0.81533 0.29740 1.00000
  O8 O 0.62178 0.32322 0.47091 1.00000
  O9 O 0.66459 0.81533 0.79740 1.00000
  O10 O 0.80663 0.87679 0.47480 1.00000
  O11 O 0.29193 0.05456 0.62350 1.00000
  O12 O 0.19337 0.87679 0.97480 1.00000
  O13 O 0.29590 0.55910 0.15735 1.00000
  O14 O 0.15199 0.37949 0.57117 1.00000
  O15 O 0.13722 0.71630 0.71658 1.00000
  O16 O 0.77760 0.21931 0.82158 1.00000

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