Ho4AlRu

Alexandria ALEX

Alex-ID: agm005803399 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式

Ho4AlRu

Alex-ID

agm005803399

元素数

位点数

空间群

F-43m (#216)

晶系

cubic

体积

599.66

Å³

晶胞参数 a

9.4654

晶胞参数 b

9.4654

晶胞参数 c

9.4654

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Ho4AlRu

16.00 · 66.7%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3757

eV/atom

校正后总能量

-134.3583

原始总能量

-134.3583

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

18.6604

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

Ho4AlRu

计算时间

2023-07-27 02:58:26.336642

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: agm005803399).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005803399
data_agm005803399
_cell_length_a     9.46542
_cell_length_b     9.46542
_cell_length_c     9.46542
_cell_angle_alpha  60.00001
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00002
_cell_volume       599.65964
_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 0.39949 0.39949 0.39949 1.00000
  Ho2 Ho 0.80154 0.39949 0.39949 1.00000
  Ho3 Ho 0.39949 0.80154 0.39949 1.00000
  Ho4 Ho 0.39949 0.39949 0.80154 1.00000
  Ho5 Ho 0.55604 0.55604 0.94396 1.00000
  Ho6 Ho 0.94396 0.94396 0.55604 1.00000
  Ho7 Ho 0.55604 0.94396 0.55604 1.00000
  Ho8 Ho 0.94396 0.55604 0.94396 1.00000
  Ho9 Ho 0.94396 0.55604 0.55604 1.00000
  Ho10 Ho 0.55604 0.94396 0.94396 1.00000
  Ho11 Ho 0.18904 0.18904 0.81096 1.00000
  Ho12 Ho 0.81096 0.81096 0.18904 1.00000
  Ho13 Ho 0.18904 0.81096 0.18904 1.00000
  Ho14 Ho 0.81096 0.18904 0.81096 1.00000
  Ho15 Ho 0.81096 0.18904 0.18904 1.00000
  Ho16 Ho 0.18904 0.81096 0.81096 1.00000
  Al1 Al 0.17330 0.17330 0.17330 1.00000
  Al2 Al 0.48009 0.17330 0.17330 1.00000
  Al3 Al 0.17330 0.48009 0.17330 1.00000
  Al4 Al 0.17330 0.17330 0.48009 1.00000
  Ru1 Ru 0.61028 0.61028 0.61028 1.00000
  Ru2 Ru 0.16916 0.61028 0.61028 1.00000
  Ru3 Ru 0.61028 0.16916 0.61028 1.00000
  Ru4 Ru 0.61028 0.61028 0.16916 1.00000

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