Li2Fe3CuO8

Alexandria ALEX

Alex-ID: agm005259291 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

Li2Fe3CuO8

Alex-ID

agm005259291

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

275.68

Å³

晶胞参数 a

5.7627

晶胞参数 b

5.7627

晶胞参数 c

9.5856

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Li2Fe3CuO8

4.00 · 14.3%

6.00 · 21.4%

2.00 · 7.1%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.2384

eV/atom

形成能

-1.4553

eV/atom

校正后总能量

-186.8319

原始总能量

-159.1972

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.8311

总磁矩

14.1367

μB

其他信息

原型 ID

AB2C3D8_1_spg186

分解产物

Cu5O6 LiFeO2 LiO8 Fe2O3

计算时间

2023-05-11 08:24:13.657914

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: agm005259291).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005259291
data_agm005259291
_cell_length_a     5.76269
_cell_length_b     5.76269
_cell_length_c     9.58559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       275.67660
_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 0.33333 0.66667 0.89508 1.00000
  Li2 Li 0.00000 0.00000 0.99712 1.00000
  Li3 Li 0.00000 0.00000 0.49712 1.00000
  Li4 Li 0.66667 0.33333 0.39508 1.00000
  Fe1 Fe 0.16863 0.83137 0.21341 1.00000
  Fe2 Fe 0.16863 0.33725 0.21341 1.00000
  Fe3 Fe 0.66275 0.83137 0.21341 1.00000
  Fe4 Fe 0.33725 0.16863 0.71341 1.00000
  Fe5 Fe 0.83137 0.66275 0.71341 1.00000
  Fe6 Fe 0.83137 0.16863 0.71341 1.00000
  Cu1 Cu 0.33333 0.66667 0.48880 1.00000
  Cu2 Cu 0.66667 0.33333 0.98880 1.00000
  O1 O 0.16105 0.83895 0.60606 1.00000
  O2 O 0.03392 0.51696 0.33115 1.00000
  O3 O 0.33333 0.66667 0.10730 1.00000
  O4 O 0.00000 0.00000 0.31139 1.00000
  O5 O 0.00000 0.00000 0.81139 1.00000
  O6 O 0.16105 0.32211 0.60606 1.00000
  O7 O 0.48304 0.96608 0.33115 1.00000
  O8 O 0.48304 0.51696 0.33115 1.00000
  O9 O 0.32211 0.16105 0.10606 1.00000
  O10 O 0.67789 0.83895 0.60606 1.00000
  O11 O 0.51696 0.48304 0.83115 1.00000
  O12 O 0.51696 0.03392 0.83115 1.00000
  O13 O 0.66667 0.33333 0.60730 1.00000
  O14 O 0.83895 0.67789 0.10606 1.00000
  O15 O 0.96608 0.48304 0.83115 1.00000
  O16 O 0.83895 0.16105 0.10606 1.00000

获取直接链接