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LiAcWO5

Alexandria ALEX

Alex-ID: agm005065686 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
LiAcWO5
Alex-ID
agm005065686
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
321.60
ų
晶胞参数 a
6.4711
Å
晶胞参数 b
6.4711
Å
晶胞参数 c
8.7300
Å
α 角
109.75
°
β 角
109.75
°
γ 角
89.40
°

组成

元素组成（原子分数）
组成信息
化学式
LiAcWO5
Li
2.00 · 12.5%
Ac
2.00 · 12.5%
W
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1689
eV/atom
形成能
-2.6723
eV/atom
校正后总能量
-130.2898
eV
原始总能量
-114.5649
eV

电子结构

间接带隙
2.0062
eV
直接带隙
2.0062
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD5_192_spg15

分解产物

Ac2WO6 Li2WO4

计算时间

2022-07-12 22:19:36.873467

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: agm005065686).

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 agm005065686
data_agm005065686
_cell_length_a     6.47110
_cell_length_b     6.47110
_cell_length_c     8.73000
_cell_angle_alpha  109.75016
_cell_angle_beta   109.75016
_cell_angle_gamma  89.40263
_cell_volume       321.59642
_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 0.29998 0.70002 0.25000 1.00000
  Li2 Li 0.70002 0.29998 0.75000 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  W1 W 0.61128 0.38872 0.25000 1.00000
  W2 W 0.38872 0.61128 0.75000 1.00000
  O1 O 0.09841 0.90159 0.25000 1.00000
  O2 O 0.90159 0.09841 0.75000 1.00000
  O3 O 0.71402 0.26156 0.07450 1.00000
  O4 O 0.28598 0.73844 0.92550 1.00000
  O5 O 0.73844 0.28598 0.42550 1.00000
  O6 O 0.26156 0.71402 0.57450 1.00000
  O7 O 0.65892 0.68918 0.32860 1.00000
  O8 O 0.34108 0.31082 0.67140 1.00000
  O9 O 0.31082 0.34108 0.17140 1.00000
  O10 O 0.68918 0.65892 0.82860 1.00000
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