导航

HEAS Data Platform · 材料科学计算数据库

LiCu6OF11

Alexandria ALEX

Alex-ID: agm005239012 · 空间群: P1 (#1)

基础信息

化学式
LiCu6OF11
Alex-ID
agm005239012
元素数
4
位点数
19
空间群
P1 (#1)
晶系
triclinic
体积
216.87
ų
晶胞参数 a
4.8411
Å
晶胞参数 b
5.4470
Å
晶胞参数 c
8.2768
Å
α 角
85.14
°
β 角
86.18
°
γ 角
87.78
°

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
0.0576
eV/atom
形成能
-1.7929
eV/atom
校正后总能量
-81.5221
eV
原始总能量
-80.8198
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0407
eV
费米能级态密度
7.2668
总磁矩
4.0386
μB

其他信息

原型 ID

ABC6D11_8_spg1

分解产物

Li2CuF4 CuF2 CuO

计算时间

2023-05-07 22:08:20.748945

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: agm005239012).

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 agm005239012
data_agm005239012
_cell_length_a     4.84112
_cell_length_b     5.44703
_cell_length_c     8.27678
_cell_angle_alpha  85.13738
_cell_angle_beta   86.18410
_cell_angle_gamma  87.78172
_cell_volume       216.86888
_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 0.00319 0.67131 0.83796 1.00000
  Cu1 Cu 0.01789 0.03386 0.02569 1.00000
  Cu2 Cu 0.51686 0.50507 0.99157 1.00000
  Cu3 Cu 0.96735 0.30132 0.66567 1.00000
  Cu4 Cu 0.51449 0.78833 0.66389 1.00000
  Cu5 Cu 0.49597 0.16494 0.34185 1.00000
  Cu6 Cu 0.00169 0.66032 0.33039 1.00000
  O1 O 0.68878 0.50475 0.77013 1.00000
  F1 F 0.17877 0.33829 0.92713 1.00000
  F2 F 0.80707 0.99284 0.74722 1.00000
  F3 F 0.30478 0.83356 0.91481 1.00000
  F4 F 0.29864 0.10621 0.57796 1.00000
  F5 F 0.18063 0.60335 0.61366 1.00000
  F6 F 0.80637 0.36397 0.41667 1.00000
  F7 F 0.69293 0.85252 0.42198 1.00000
  F8 F 0.31607 0.47481 0.23657 1.00000
  F9 F 0.68982 0.20131 0.10869 1.00000
  F10 F 0.19611 0.96403 0.25785 1.00000
  F11 F 0.82256 0.71419 0.06439 1.00000
获取直接链接