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LiLu2W2(ClO4)2

Alexandria ALEX

Alex-ID: agm005286972 · 空间群: P1 (#1)

基础信息

化学式
LiLu2W2(ClO4)2
Alex-ID
agm005286972
元素数
5
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
257.56
ų
晶胞参数 a
5.7937
Å
晶胞参数 b
6.7508
Å
晶胞参数 c
7.2554
Å
α 角
77.16
°
β 角
87.16
°
γ 角
68.66
°

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
0.1190
eV/atom
形成能
-2.6725
eV/atom
校正后总能量
-119.1230
eV
原始总能量
-104.8027
eV

电子结构

间接带隙
2.6160
eV
直接带隙
2.6634
eV
费米能级态密度
0.0000
总磁矩
1.0000
μB

其他信息

原型 ID

AB2C2D2E8_23_spg1

分解产物

WO3 Lu2WO6 WCl6 LiCl WO2

计算时间

2023-05-07 13:40:17.918671

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: agm005286972).

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 agm005286972
data_agm005286972
_cell_length_a     5.79371
_cell_length_b     6.75075
_cell_length_c     7.25539
_cell_angle_alpha  77.16091
_cell_angle_beta   87.16040
_cell_angle_gamma  68.66354
_cell_volume       257.56060
_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 0.05383 0.67121 0.88256 1.00000
  Lu1 Lu 0.26981 0.20330 0.83951 1.00000
  Lu2 Lu 0.69021 0.78801 0.20301 1.00000
  W1 W 0.36354 0.36073 0.28274 1.00000
  W2 W 0.58159 0.65299 0.74529 1.00000
  Cl1 Cl 0.01993 0.99170 0.10999 1.00000
  Cl2 Cl 0.12602 0.94447 0.64975 1.00000
  O1 O 0.36810 0.27752 0.53652 1.00000
  O2 O 0.65016 0.74821 0.49701 1.00000
  O3 O 0.40691 0.46758 0.85027 1.00000
  O4 O 0.56238 0.51591 0.22806 1.00000
  O5 O 0.92085 0.46121 0.81783 1.00000
  O6 O 0.05346 0.53548 0.19373 1.00000
  O7 O 0.44383 0.13189 0.16225 1.00000
  O8 O 0.58313 0.85978 0.89962 1.00000
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