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LiYCu17

Alexandria ALEX

Alex-ID: agm005754162 · 空间群: R3m (#160)

基础信息

化学式
LiYCu17
Alex-ID
agm005754162
元素数
3
位点数
19
空间群
R3m (#160)
晶系
trigonal
体积
258.27
ų
晶胞参数 a
6.4198
Å
晶胞参数 b
6.4198
Å
晶胞参数 c
6.4198
Å
α 角
82.46
°
β 角
82.46
°
γ 角
82.46
°

组成

元素组成(原子分数)
组成信息
化学式
LiYCu17
Li
1.00 · 5.3%
Y
1.00 · 5.3%
Cu
17.00 · 89.5%

能量与稳定性

凸包上方能量
0.0729
eV/atom
形成能
0.0229
eV/atom
校正后总能量
-78.6617
eV
原始总能量
-78.6617
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.9335
总磁矩
0.0000
μB

其他信息

原型 ID

ABC17_0_spg160

分解产物

YCu5 Cu LiCu2

计算时间

2023-07-11 16:45:53.490142

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: agm005754162).

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 agm005754162
data_agm005754162
_cell_length_a     6.41981
_cell_length_b     6.41982
_cell_length_c     6.41982
_cell_angle_alpha  82.45914
_cell_angle_beta   82.45914
_cell_angle_gamma  82.45913
_cell_volume       258.27400
_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 0.34146 0.34146 0.34146 1.00000
  Y1 Y 0.65859 0.65859 0.65859 1.00000
  Cu1 Cu 0.29852 0.00291 0.69760 1.00000
  Cu2 Cu 0.69760 0.29852 0.00291 1.00000
  Cu3 Cu 0.00291 0.69760 0.29852 1.00000
  Cu4 Cu 0.29852 0.69760 0.00291 1.00000
  Cu5 Cu 0.00291 0.29852 0.69760 1.00000
  Cu6 Cu 0.69760 0.00291 0.29852 1.00000
  Cu7 Cu 0.34429 0.85221 0.34429 1.00000
  Cu8 Cu 0.34429 0.34429 0.85221 1.00000
  Cu9 Cu 0.85221 0.34429 0.34429 1.00000
  Cu10 Cu 0.65227 0.15836 0.65227 1.00000
  Cu11 Cu 0.65227 0.65227 0.15836 1.00000
  Cu12 Cu 0.15836 0.65227 0.65227 1.00000
  Cu13 Cu 0.99646 0.50081 0.99646 1.00000
  Cu14 Cu 0.99646 0.99646 0.50081 1.00000
  Cu15 Cu 0.50081 0.99646 0.99646 1.00000
  Cu16 Cu 0.90447 0.90447 0.90447 1.00000
  Cu17 Cu 0.10000 0.10000 0.10000 1.00000
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