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LiCu6OF11

Alexandria ALEX

Alex-ID: agm005246369 · 空间群: P1 (#1)

基础信息

化学式
LiCu6OF11
Alex-ID
agm005246369
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
221.33
ų
晶胞参数 a
4.7748
Å
晶胞参数 b
5.3468
Å
晶胞参数 c
8.6827
Å
α 角
92.82
°
β 角
91.39
°
γ 角
90.05
°

组成

元素组成(原子分数)
组成信息
化学式
LiCu6OF11
Li
1.00 · 5.3%
Cu
6.00 · 31.6%
O
1.00 · 5.3%
F
11.00 · 57.9%

能量与稳定性

凸包上方能量
0.0513
eV/atom
形成能
-1.7991
eV/atom
校正后总能量
-81.6414
eV
原始总能量
-80.9391
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0125
eV
费米能级态密度
5.9975
总磁矩
4.0548
μB

其他信息

原型 ID

ABC6D11_7_spg1

分解产物

Li2CuF4 CuF2 CuO

计算时间

2023-05-07 22:02:37.645316

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: agm005246369).

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 agm005246369
data_agm005246369
_cell_length_a     4.77480
_cell_length_b     5.34676
_cell_length_c     8.68275
_cell_angle_alpha  92.81756
_cell_angle_beta   91.39280
_cell_angle_gamma  90.05046
_cell_volume       221.33418
_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 0.51753 0.19427 0.15057 1.00000
  Cu1 Cu 0.99897 0.02990 0.99746 1.00000
  Cu2 Cu 0.41956 0.58472 0.94069 1.00000
  Cu3 Cu 0.01346 0.65457 0.67498 1.00000
  Cu4 Cu 0.49846 0.17386 0.67690 1.00000
  Cu5 Cu 0.51036 0.79597 0.35443 1.00000
  Cu6 Cu 0.99887 0.31041 0.35149 1.00000
  O1 O 0.30524 0.45669 0.74964 1.00000
  F1 F 0.80790 0.72434 0.92125 1.00000
  F2 F 0.21252 0.95380 0.75613 1.00000
  F3 F 0.67526 0.21570 0.94626 1.00000
  F4 F 0.70634 0.86919 0.59910 1.00000
  F5 F 0.80619 0.36407 0.59396 1.00000
  F6 F 0.18975 0.61571 0.42546 1.00000
  F7 F 0.32487 0.11700 0.41000 1.00000
  F8 F 0.68029 0.49359 0.26604 1.00000
  F9 F 0.32030 0.85828 0.09481 1.00000
  F10 F 0.80262 0.01018 0.26318 1.00000
  F11 F 0.18375 0.34025 0.07767 1.00000
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