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Er12Cd6Co

Alexandria ALEX

Alex-ID: agm003689331 · 空间群: R-3 (#148)

基础信息

化学式
Er12Cd6Co
Alex-ID
agm003689331
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
534.42
ų
晶胞参数 a
8.1418
Å
晶胞参数 b
8.1418
Å
晶胞参数 c
8.1418
Å
α 角
94.51
°
β 角
94.51
°
γ 角
94.51
°

组成

元素组成(原子分数)
组成信息
化学式
Er12Cd6Co
Er
12.00 · 63.2%
Cd
6.00 · 31.6%
Co
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.1772
eV/atom
形成能
-0.0825
eV/atom
校正后总能量
-68.9869
eV
原始总能量
-68.9869
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
17.3997
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_24_spg148

分解产物

Er10Cd3Co Er4CdCo ErCd

计算时间

2022-04-12 19:20:28.640449

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: agm003689331).

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 agm003689331
data_agm003689331
_cell_length_a     8.14182
_cell_length_b     8.14182
_cell_length_c     8.14182
_cell_angle_alpha  94.50858
_cell_angle_beta   94.50858
_cell_angle_gamma  94.50858
_cell_volume       534.42432
_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 0.79626 0.57334 0.46157 1.00000
  Er2 Er 0.46157 0.79626 0.57334 1.00000
  Er3 Er 0.57334 0.46157 0.79626 1.00000
  Er4 Er 0.20374 0.42666 0.53843 1.00000
  Er5 Er 0.53843 0.20374 0.42666 1.00000
  Er6 Er 0.42666 0.53843 0.20374 1.00000
  Er7 Er 0.97640 0.09120 0.30848 1.00000
  Er8 Er 0.90880 0.69152 0.02360 1.00000
  Er9 Er 0.69152 0.02360 0.90880 1.00000
  Er10 Er 0.02360 0.90880 0.69152 1.00000
  Er11 Er 0.09120 0.30848 0.97640 1.00000
  Er12 Er 0.30848 0.97640 0.09120 1.00000
  Cd1 Cd 0.65167 0.86043 0.25965 1.00000
  Cd2 Cd 0.74035 0.34833 0.13957 1.00000
  Cd3 Cd 0.13957 0.74035 0.34833 1.00000
  Cd4 Cd 0.34833 0.13957 0.74035 1.00000
  Cd5 Cd 0.25965 0.65167 0.86043 1.00000
  Cd6 Cd 0.86043 0.25965 0.65167 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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