Li5(CaCu6)2

Alexandria ALEX

Alex-ID: agm005677967 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Li5(CaCu6)2

Alex-ID

agm005677967

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

275.02

Å³

晶胞参数 a

6.5429

晶胞参数 b

6.5429

晶胞参数 c

6.5429

α 角

83.47

β 角

83.47

γ 角

83.47

组成

元素组成（原子分数）

组成信息

化学式

Li5(CaCu6)2

5.00 · 26.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0223

eV/atom

形成能

-0.0369

eV/atom

校正后总能量

-64.1928

原始总能量

-64.1928

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.8572

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C12_0_spg166

分解产物

LiCaCu4 Li6Cu7 Li2Ca2Cu15

计算时间

2023-06-25 22:32:55.852669

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: agm005677967).

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 agm005677967
data_agm005677967
_cell_length_a     6.54287
_cell_length_b     6.54287
_cell_length_c     6.54287
_cell_angle_alpha  83.46576
_cell_angle_beta   83.46576
_cell_angle_gamma  83.46576
_cell_volume       275.02133
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Li4 Li 0.90804 0.90804 0.90804 1.00000
  Li5 Li 0.09196 0.09196 0.09196 1.00000
  Ca1 Ca 0.64976 0.64976 0.64976 1.00000
  Ca2 Ca 0.35024 0.35024 0.35024 1.00000
  Cu1 Cu 0.30537 0.69463 0.00000 1.00000
  Cu2 Cu 0.69463 1.00000 0.30537 1.00000
  Cu3 Cu 0.00000 0.30537 0.69463 1.00000
  Cu4 Cu 0.69463 0.30537 1.00000 1.00000
  Cu5 Cu 0.30537 0.00000 0.69463 1.00000
  Cu6 Cu 1.00000 0.69463 0.30537 1.00000
  Cu7 Cu 0.34171 0.34171 0.83896 1.00000
  Cu8 Cu 0.34171 0.83896 0.34171 1.00000
  Cu9 Cu 0.83896 0.34171 0.34171 1.00000
  Cu10 Cu 0.65829 0.16104 0.65829 1.00000
  Cu11 Cu 0.65829 0.65829 0.16104 1.00000
  Cu12 Cu 0.16104 0.65829 0.65829 1.00000

获取直接链接