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YHo8Er3

Alexandria ALEX

Alex-ID: agm054449092 · 空间群: C2 (#5)

基础信息

化学式
YHo8Er3
Alex-ID
agm054449092
元素数
3
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
371.15
ų
晶胞参数 a
6.1338
Å
晶胞参数 b
6.1338
Å
晶胞参数 c
11.3920
Å
α 角
89.98
°
β 角
90.02
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
YHo8Er3
Y
1.00 · 8.3%
Ho
8.00 · 66.7%
Er
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0091
eV/atom
形成能
0.0053
eV/atom
校正后总能量
-56.7160
eV
原始总能量
-56.7160
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
15.8931
总磁矩
-0.0088
μB

其他信息

原型 ID

AB3C8_943_spg5

分解产物

Ho7Er2 Y5Er HoEr5

计算时间

2025-03-01 00:43:43

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: agm054449092).

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 agm054449092
data_agm054449092
_cell_length_a     6.13378
_cell_length_b     6.13378
_cell_length_c     11.39200
_cell_angle_alpha  89.98311
_cell_angle_beta   90.01689
_cell_angle_gamma  59.99274
_cell_volume       371.15478
_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
  Y1 Y 0.83374 0.83374 0.00000 1.00000
  Ho1 Ho 0.49929 0.16850 0.25073 1.00000
  Ho2 Ho 0.50069 0.50069 0.00000 1.00000
  Ho3 Ho 0.16857 0.83393 0.25074 1.00000
  Ho4 Ho 0.83393 0.16857 0.74926 1.00000
  Ho5 Ho 0.16727 0.16727 0.00000 1.00000
  Ho6 Ho 0.83377 0.83377 0.50000 1.00000
  Ho7 Ho 0.50075 0.50075 0.50000 1.00000
  Ho8 Ho 0.16850 0.49929 0.74927 1.00000
  Er1 Er 0.83430 0.49914 0.25068 1.00000
  Er2 Er 0.49914 0.83430 0.74932 1.00000
  Er3 Er 0.16726 0.16726 0.50000 1.00000
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