LiYSiO4

Alexandria ALEX

Alex-ID: agm005246368 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

LiYSiO4

Alex-ID

agm005246368

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

342.83

Å³

晶胞参数 a

6.2567

晶胞参数 b

5.4551

晶胞参数 c

10.9557

α 角

66.47

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

LiYSiO4

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.4110

eV/atom

校正后总能量

-230.0383

原始总能量

-218.8016

电子结构

间接带隙

5.1152

直接带隙

5.1152

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_241_spg14

分解产物

LiYSiO4

计算时间

2022-12-13 01:11:09.937602

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: agm005246368).

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 agm005246368
data_agm005246368
_cell_length_a     6.25666
_cell_length_b     5.45512
_cell_length_c     10.95566
_cell_angle_alpha  66.46707
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.82679
_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 0.13423 0.91947 0.42990 1.00000
  Li2 Li 0.63423 0.08053 0.07010 1.00000
  Li3 Li 0.86577 0.08053 0.57010 1.00000
  Li4 Li 0.36577 0.91947 0.92990 1.00000
  Y1 Y 0.11613 0.44640 0.84779 1.00000
  Y2 Y 0.88387 0.55360 0.15221 1.00000
  Y3 Y 0.61613 0.55360 0.65221 1.00000
  Y4 Y 0.38387 0.44640 0.34779 1.00000
  Si1 Si 0.65172 0.90408 0.35948 1.00000
  Si2 Si 0.34828 0.09592 0.64052 1.00000
  Si3 Si 0.15172 0.09592 0.14052 1.00000
  Si4 Si 0.84828 0.90408 0.85948 1.00000
  O1 O 0.85805 0.23039 0.77713 1.00000
  O2 O 0.64195 0.23039 0.27713 1.00000
  O3 O 0.16405 0.18604 0.52414 1.00000
  O4 O 0.83700 0.75897 0.75269 1.00000
  O5 O 0.14195 0.76961 0.22287 1.00000
  O6 O 0.57070 0.22637 0.55554 1.00000
  O7 O 0.66300 0.75897 0.25269 1.00000
  O8 O 0.42930 0.77363 0.44446 1.00000
  O9 O 0.07070 0.77363 0.94446 1.00000
  O10 O 0.66405 0.81396 0.97586 1.00000
  O11 O 0.16300 0.24103 0.24731 1.00000
  O12 O 0.92930 0.22637 0.05554 1.00000
  O13 O 0.33595 0.18604 0.02414 1.00000
  O14 O 0.33700 0.24103 0.74731 1.00000
  O15 O 0.35805 0.76961 0.72287 1.00000
  O16 O 0.83595 0.81396 0.47586 1.00000

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