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Er12Co6Ni

Alexandria ALEX

Alex-ID: agm006129757 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Er12Co6Ni
Alex-ID
agm006129757
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
421.98
ų
晶胞参数 a
8.1841
Å
晶胞参数 b
8.1841
Å
晶胞参数 c
8.1841
Å
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
Er12Co6Ni
Er
12.00 · 63.2%
Co
6.00 · 31.6%
Ni
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0468
eV/atom
形成能
-0.1938
eV/atom
校正后总能量
-106.9633
eV
原始总能量
-106.9633
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
11.0303
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

Er5Co2 ErCo ErNi

计算时间

2023-08-25 17:09:18.742762

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: agm006129757).

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 agm006129757
data_agm006129757
_cell_length_a     8.18412
_cell_length_b     8.18412
_cell_length_c     8.18412
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47123
_cell_angle_gamma  109.47122
_cell_volume       421.98148
_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
  Er1 Er 0.29812 0.10484 0.80672 1.00000
  Er2 Er 0.29812 0.49140 0.19328 1.00000
  Er3 Er 0.70188 0.50860 0.80672 1.00000
  Er4 Er 0.70188 0.89516 0.19328 1.00000
  Er5 Er 0.10484 0.80672 0.29812 1.00000
  Er6 Er 0.49140 0.19328 0.29812 1.00000
  Er7 Er 0.50860 0.80672 0.70188 1.00000
  Er8 Er 0.89516 0.19328 0.70188 1.00000
  Er9 Er 0.80672 0.29812 0.10484 1.00000
  Er10 Er 0.19328 0.29812 0.49140 1.00000
  Er11 Er 0.80672 0.70188 0.50860 1.00000
  Er12 Er 0.19328 0.70188 0.89516 1.00000
  Co1 Co 0.38471 0.50000 0.88471 1.00000
  Co2 Co 0.61529 0.50000 0.11529 1.00000
  Co3 Co 0.50000 0.88471 0.38471 1.00000
  Co4 Co 0.50000 0.11529 0.61529 1.00000
  Co5 Co 0.88471 0.38471 0.50000 1.00000
  Co6 Co 0.11529 0.61529 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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