Li(WO3)2

Alexandria ALEX

Alex-ID: agm005709750 · 空间群: P321 (#150)

Alexandria Database API

基础信息

化学式

Li(WO3)2

Alex-ID

agm005709750

元素数

位点数

空间群

P321 (#150)

晶系

trigonal

体积

299.39

Å³

晶胞参数 a

4.5723

晶胞参数 b

8.6952

晶胞参数 c

8.6953

α 角

120.00

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

Li(WO3)2

3.00 · 11.1%

6.00 · 22.2%

18.00 · 66.7%

能量与稳定性

凸包上方能量

0.0312

eV/atom

形成能

-2.1857

eV/atom

校正后总能量

-231.7212

原始总能量

-192.9740

电子结构

间接带隙

1.4057

直接带隙

1.4243

费米能级态密度

-0.0001

总磁矩

3.0000

μB

其他信息

原型 ID

AB2C6_119_spg150

分解产物

Li2WO4 WO2 WO3

计算时间

2023-07-08 14:15:17.711176

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: agm005709750).

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 agm005709750
data_agm005709750
_cell_length_a     4.57232
_cell_length_b     8.69524
_cell_length_c     8.69528
_cell_angle_alpha  119.99983
_cell_angle_beta   90.00008
_cell_angle_gamma  90.00000
_cell_volume       299.38730
_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 0.49207 0.33333 0.66667 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.50793 0.66667 0.33333 1.00000
  W1 W 0.00001 0.64969 0.64969 1.00000
  W2 W 0.50000 0.31462 0.31461 1.00000
  W3 W 0.99999 1.00000 0.35031 1.00000
  W4 W 0.50000 0.68536 0.00000 1.00000
  W5 W 0.50000 0.00001 0.68539 1.00000
  W6 W 0.00000 0.35031 0.00000 1.00000
  O1 O 0.24458 0.76535 0.88268 1.00000
  O2 O 0.74016 0.57556 0.78124 1.00000
  O3 O 0.26161 0.44026 0.53331 1.00000
  O4 O 0.26165 0.46672 0.90694 1.00000
  O5 O 0.74016 0.20569 0.42444 1.00000
  O6 O 0.24458 0.11734 0.23465 1.00000
  O7 O 0.74012 0.21873 0.79428 1.00000
  O8 O 0.75542 0.88267 0.11732 1.00000
  O9 O 0.26160 0.09304 0.55974 1.00000
  O10 O 0.24461 0.11728 0.88265 1.00000
  O11 O 0.25984 0.79432 0.21876 1.00000
  O12 O 0.73839 0.90695 0.46669 1.00000
  O13 O 0.73835 0.55978 0.09306 1.00000
  O14 O 0.25984 0.78124 0.57556 1.00000
  O15 O 0.75542 0.88268 0.76535 1.00000
  O16 O 0.25988 0.42445 0.20572 1.00000
  O17 O 0.73840 0.53330 0.44026 1.00000
  O18 O 0.75539 0.23464 0.11735 1.00000

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