Li(Er2Ni)6

Alexandria ALEX

Alex-ID: agm006129554 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式

Li(Er2Ni)6

Alex-ID

agm006129554

元素数

位点数

空间群

Im-3 (#204)

晶系

cubic

体积

448.99

Å³

晶胞参数 a

8.3551

晶胞参数 b

8.3551

晶胞参数 c

8.3551

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Li(Er2Ni)6

1.00 · 5.3%

12.00 · 63.2%

6.00 · 31.6%

能量与稳定性

凸包上方能量

0.0351

eV/atom

形成能

-0.2874

eV/atom

校正后总能量

-96.8320

原始总能量

-96.8319

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

25.5210

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

Er3Ni ErNi Li

计算时间

2023-08-25 23:22:53.221533

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: agm006129554).

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 agm006129554
data_agm006129554
_cell_length_a     8.35510
_cell_length_b     8.35510
_cell_length_c     8.35510
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       448.98603
_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 0.00000 1.00000
  Er1 Er 0.30595 0.11862 0.81267 1.00000
  Er2 Er 0.30595 0.49328 0.18733 1.00000
  Er3 Er 0.69405 0.50672 0.81267 1.00000
  Er4 Er 0.69405 0.88138 0.18733 1.00000
  Er5 Er 0.11862 0.81267 0.30595 1.00000
  Er6 Er 0.49328 0.18733 0.30595 1.00000
  Er7 Er 0.50672 0.81267 0.69405 1.00000
  Er8 Er 0.88138 0.18733 0.69405 1.00000
  Er9 Er 0.81267 0.30595 0.11862 1.00000
  Er10 Er 0.18733 0.30595 0.49328 1.00000
  Er11 Er 0.81267 0.69405 0.50672 1.00000
  Er12 Er 0.18733 0.69405 0.88138 1.00000
  Ni1 Ni 0.37588 0.50000 0.87588 1.00000
  Ni2 Ni 0.62412 0.50000 0.12412 1.00000
  Ni3 Ni 0.50000 0.87588 0.37588 1.00000
  Ni4 Ni 0.50000 0.12412 0.62412 1.00000
  Ni5 Ni 0.87588 0.37588 0.50000 1.00000
  Ni6 Ni 0.12412 0.62412 0.50000 1.00000

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