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LiLu2W2(ClO4)2

Alexandria ALEX

Alex-ID: agm005227068 · 空间群: P1 (#1)

基础信息

化学式
LiLu2W2(ClO4)2
Alex-ID
agm005227068
元素数
5
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
243.35
ų
晶胞参数 a
5.9578
Å
晶胞参数 b
6.8598
Å
晶胞参数 c
7.1063
Å
α 角
70.74
°
β 角
62.68
°
γ 角
79.10
°

组成

元素组成(原子分数)
组成信息
化学式
LiLu2W2(ClO4)2
Li
1.00 · 6.7%
Lu
2.00 · 13.3%
W
2.00 · 13.3%
Cl
2.00 · 13.3%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0887
eV/atom
形成能
-2.7028
eV/atom
校正后总能量
-119.5773
eV
原始总能量
-105.2569
eV

电子结构

间接带隙
2.4846
eV
直接带隙
2.6164
eV
费米能级态密度
0.0000
总磁矩
-1.0000
μB

其他信息

原型 ID

AB2C2D2E8_22_spg1

分解产物

WO3 Lu2WO6 WCl6 LiCl WO2

计算时间

2023-05-07 10:32:21.347902

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: agm005227068).

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 agm005227068
data_agm005227068
_cell_length_a     5.95778
_cell_length_b     6.85980
_cell_length_c     7.10633
_cell_angle_alpha  70.74124
_cell_angle_beta   62.68187
_cell_angle_gamma  79.10156
_cell_volume       243.35241
_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 0.13410 0.57162 0.74112 1.00000
  Lu1 Lu 0.67547 0.20271 0.77137 1.00000
  Lu2 Lu 0.32399 0.79884 0.21797 1.00000
  W1 W 0.61027 0.78324 0.64846 1.00000
  W2 W 0.39998 0.19692 0.35306 1.00000
  Cl1 Cl 0.12088 0.78637 0.95115 1.00000
  Cl2 Cl 0.88867 0.26978 0.00445 1.00000
  O1 O 0.52580 0.51110 0.69685 1.00000
  O2 O 0.42209 0.47566 0.28567 1.00000
  O3 O 0.57055 0.11947 0.54735 1.00000
  O4 O 0.47313 0.87439 0.41409 1.00000
  O5 O 0.07132 0.18275 0.54524 1.00000
  O6 O 0.96823 0.73655 0.50777 1.00000
  O7 O 0.62788 0.86056 0.88055 1.00000
  O8 O 0.37514 0.14855 0.11491 1.00000
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