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HoAl5Co2

Alexandria ALEX

Alex-ID: agm002249098 · 空间群: Immm (#71)

基础信息

化学式
HoAl5Co2
Alex-ID
agm002249098
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
130.22
ų
晶胞参数 a
3.8859
Å
晶胞参数 b
6.2150
Å
晶胞参数 c
6.2150
Å
α 角
69.54
°
β 角
71.93
°
γ 角
71.93
°

组成

元素组成(原子分数)
组成信息
化学式
HoAl5Co2
Co
2.00 · 25.0%
Ho
1.00 · 12.5%
Al
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0905
eV/atom
形成能
-0.4722
eV/atom
校正后总能量
-41.3310
eV
原始总能量
-41.3310
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
4.6212
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_53_spg71

分解产物

Ho2(Al3Co)3 AlCo

计算时间

2018-09-16 15:55:40

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: agm002249098).

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 agm002249098
data_agm002249098
_cell_length_a     3.88589
_cell_length_b     6.21497
_cell_length_c     6.21497
_cell_angle_alpha  69.54089
_cell_angle_beta   71.93473
_cell_angle_gamma  71.93473
_cell_volume       130.22279
_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
  Co1 Co 0.75753 0.74313 0.74313 1.00000
  Co2 Co 0.24247 0.25687 0.25687 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.65968 0.53018 0.15011 1.00000
  Al3 Al 0.34032 0.46982 0.84989 1.00000
  Al4 Al 0.34032 0.84989 0.46982 1.00000
  Al5 Al 0.65968 0.15011 0.53018 1.00000
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