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Ho6Er12Sc

Alexandria ALEX

Alex-ID: agm006114925 · 空间群: R-3m (#166)

基础信息

化学式
Ho6Er12Sc
Alex-ID
agm006114925
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
602.96
ų
晶胞参数 a
8.5484
Å
晶胞参数 b
8.5484
Å
晶胞参数 c
8.5484
Å
α 角
98.29
°
β 角
98.29
°
γ 角
98.29
°

组成

元素组成(原子分数)
组成信息
化学式
Ho6Er12Sc
Ho
6.00 · 31.6%
Er
12.00 · 63.2%
Sc
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.2277
eV/atom
形成能
0.2221
eV/atom
校正后总能量
-84.3374
eV
原始总能量
-84.3374
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
33.3244
总磁矩
0.0012
μB

其他信息

原型 ID

AB6C12_40_spg148

分解产物

Ho7Er2 HoErSc4 HoEr5

计算时间

2023-08-26 13:36:39.452748

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: agm006114925).

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 agm006114925
data_agm006114925
_cell_length_a     8.54845
_cell_length_b     8.54845
_cell_length_c     8.54845
_cell_angle_alpha  98.28985
_cell_angle_beta   98.28985
_cell_angle_gamma  98.28986
_cell_volume       602.95705
_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
  Ho1 Ho 0.90417 0.33799 0.90417 1.00000
  Ho2 Ho 0.90417 0.90417 0.33799 1.00000
  Ho3 Ho 0.33799 0.90417 0.90417 1.00000
  Ho4 Ho 0.09583 0.09583 0.66201 1.00000
  Ho5 Ho 0.09583 0.66201 0.09583 1.00000
  Ho6 Ho 0.66201 0.09583 0.09583 1.00000
  Er1 Er 0.75742 0.24258 0.50000 1.00000
  Er2 Er 0.35405 0.08340 0.35405 1.00000
  Er3 Er 0.35405 0.35405 0.08340 1.00000
  Er4 Er 0.91660 0.64595 0.64595 1.00000
  Er5 Er 0.64595 0.64595 0.91660 1.00000
  Er6 Er 0.64595 0.91660 0.64595 1.00000
  Er7 Er 0.50000 0.75742 0.24258 1.00000
  Er8 Er 0.24258 0.50000 0.75742 1.00000
  Er9 Er 0.24258 0.75742 0.50000 1.00000
  Er10 Er 0.50000 0.24258 0.75742 1.00000
  Er11 Er 0.75742 0.50000 0.24258 1.00000
  Er12 Er 0.08340 0.35405 0.35405 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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