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Dy5Ho5In

Alexandria ALEX

Alex-ID: agm003674830 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Dy5Ho5In
Alex-ID
agm003674830
元素数
3
位点数
11
空间群
P-6m2 (#187)
晶系
hexagonal
体积
353.03
ų
晶胞参数 a
6.0372
Å
晶胞参数 b
6.0372
Å
晶胞参数 c
11.1844
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy5Ho5In
Dy
5.00 · 45.5%
Ho
5.00 · 45.5%
In
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.4079
eV/atom
形成能
0.3109
eV/atom
校正后总能量
-45.2616
eV
原始总能量
-45.2616
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
20.5113
总磁矩
0.0030
μB

其他信息

原型 ID

AB5C5_44_spg187

分解产物

Dy5Ho Dy2Ho7 Dy2In

计算时间

2022-04-09 13:26:54.207227

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: agm003674830).

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 agm003674830
data_agm003674830
_cell_length_a     6.03721
_cell_length_b     6.03721
_cell_length_c     11.18440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       353.03309
_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
  Dy1 Dy 0.66667 0.33333 0.17687 1.00000
  Dy2 Dy 0.66667 0.33333 0.82313 1.00000
  Dy3 Dy 0.33333 0.66667 0.29688 1.00000
  Dy4 Dy 0.33333 0.66667 0.70312 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33739 0.16869 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.26593 1.00000
  Ho3 Ho 0.83131 0.66261 0.50000 1.00000
  Ho4 Ho 0.83131 0.16869 0.50000 1.00000
  Ho5 Ho 0.00000 0.00000 0.73407 1.00000
  In1 In 0.33333 0.66667 0.00000 1.00000
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