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Y5Ho2

Alexandria ALEX

Alex-ID: agm007784142 · 空间群: C2/c (#15)

基础信息

化学式
Y5Ho2
Alex-ID
agm007784142
元素数
2
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
452.21
ų
晶胞参数 a
11.1546
Å
晶胞参数 b
11.1546
Å
晶胞参数 c
6.7179
Å
α 角
90.79
°
β 角
90.79
°
γ 角
32.76
°

组成

元素组成(原子分数)
组成信息
化学式
Y5Ho2
Y
10.00 · 71.4%
Ho
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0048
eV/atom
形成能
-0.0002
eV/atom
校正后总能量
-82.9471
eV
原始总能量
-82.9471
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
26.1345
总磁矩
0.0032
μB

其他信息

原型 ID

A2B5_200_spg15

分解产物

YHo8 Y5Ho

计算时间

2024-05-06 01:05:36.766612

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: agm007784142).

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 agm007784142
data_agm007784142
_cell_length_a     11.15465
_cell_length_b     11.15465
_cell_length_c     6.71787
_cell_angle_alpha  90.78799
_cell_angle_beta   90.78799
_cell_angle_gamma  32.75584
_cell_volume       452.21386
_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 0.77359 0.94106 0.53675 1.00000
  Y2 Y 0.05894 0.22641 0.96325 1.00000
  Y3 Y 0.79652 0.63043 0.32183 1.00000
  Y4 Y 0.36957 0.20348 0.17817 1.00000
  Y5 Y 0.20348 0.36957 0.67817 1.00000
  Y6 Y 0.63043 0.79652 0.82183 1.00000
  Y7 Y 0.94106 0.77359 0.03675 1.00000
  Y8 Y 0.22641 0.05894 0.46325 1.00000
  Y9 Y 0.08506 0.91494 0.75000 1.00000
  Y10 Y 0.91494 0.08506 0.25000 1.00000
  Ho1 Ho 0.65376 0.48768 0.60738 1.00000
  Ho2 Ho 0.51232 0.34624 0.89262 1.00000
  Ho3 Ho 0.34624 0.51232 0.39262 1.00000
  Ho4 Ho 0.48768 0.65376 0.10738 1.00000
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