Li3Cu6Ni

Alexandria ALEX

Alex-ID: agm005995688 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li3Cu6Ni

Alex-ID

agm005995688

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

242.47

Å³

晶胞参数 a

8.2309

晶胞参数 b

8.4429

晶胞参数 c

6.8914

α 角

96.88

β 角

118.41

γ 角

39.78

组成

元素组成（原子分数）

组成信息

化学式

Li3Cu6Ni

6.00 · 30.0%

12.00 · 60.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0393

eV/atom

形成能

0.0069

eV/atom

校正后总能量

-72.8318

原始总能量

-72.8318

电子结构

间接带隙

0.0000

直接带隙

0.0288

费米能级态密度

7.1679

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_1312_spg2

分解产物

LiCu2 Li5Ni6 Cu

计算时间

2023-09-17 06:03:03

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: agm005995688).

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 agm005995688
data_agm005995688
_cell_length_a     8.23088
_cell_length_b     8.44291
_cell_length_c     6.89141
_cell_angle_alpha  96.88328
_cell_angle_beta   118.40558
_cell_angle_gamma  39.77949
_cell_volume       242.47476
_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 0.60327 0.66989 0.97793 1.00000
  Li2 Li 0.40419 0.07581 0.76135 1.00000
  Li3 Li 0.01208 0.86862 0.37795 1.00000
  Li4 Li 0.59581 0.92419 0.23865 1.00000
  Li5 Li 0.98792 0.13138 0.62205 1.00000
  Li6 Li 0.39673 0.33011 0.02207 1.00000
  Cu1 Cu 0.01358 0.61575 0.12660 1.00000
  Cu2 Cu 0.80894 0.01780 0.92611 1.00000
  Cu3 Cu 0.19530 0.72226 0.82472 1.00000
  Cu4 Cu 0.59224 0.17593 0.48555 1.00000
  Cu5 Cu 0.18932 0.48235 0.56887 1.00000
  Cu6 Cu 0.40969 0.56903 0.27605 1.00000
  Cu7 Cu 0.98642 0.38425 0.87340 1.00000
  Cu8 Cu 0.19106 0.98220 0.07389 1.00000
  Cu9 Cu 0.80470 0.27774 0.17528 1.00000
  Cu10 Cu 0.40776 0.82407 0.51445 1.00000
  Cu11 Cu 0.81068 0.51765 0.43113 1.00000
  Cu12 Cu 0.59031 0.43097 0.72395 1.00000
  Ni1 Ni 0.80616 0.76743 0.67894 1.00000
  Ni2 Ni 0.19384 0.23257 0.32106 1.00000

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