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HoCo2B

Alexandria ALEX

Alex-ID: agm002201053 · 空间群: P6_222 (#180)

基础信息

化学式
HoCo2B
Alex-ID
agm002201053
元素数
3
位点数
12
空间群
P6_222 (#180)
晶系
hexagonal
体积
157.17
ų
晶胞参数 a
5.1557
Å
晶胞参数 b
5.1556
Å
晶胞参数 c
6.8277
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
HoCo2B
B
3.00 · 25.0%
Co
6.00 · 50.0%
Ho
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1030
eV/atom
形成能
-0.3314
eV/atom
校正后总能量
-80.4879
eV
原始总能量
-80.4879
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
12.7430
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2_436_spg180

分解产物

HoCo2 Ho(CoB)2

计算时间

2018-10-13 01:44:53

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: agm002201053).

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 agm002201053
data_agm002201053
_cell_length_a     5.15571
_cell_length_b     5.15558
_cell_length_c     6.82773
_cell_angle_alpha  89.99918
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00084
_cell_volume       157.16977
_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
  B1 B 0.99999 0.50000 0.83325 1.00000
  B2 B 0.49999 0.00000 0.16667 1.00000
  B3 B 0.50000 0.50000 0.50008 1.00000
  Co1 Co 0.72829 0.86403 0.33329 1.00000
  Co2 Co 0.86418 0.72836 0.66666 1.00000
  Co3 Co 0.13572 0.86403 0.00003 1.00000
  Co4 Co 0.13581 0.27164 0.66667 1.00000
  Co5 Co 0.86426 0.13597 0.00004 1.00000
  Co6 Co 0.27170 0.13597 0.33330 1.00000
  Ho1 Ho 0.50001 0.00000 0.66667 1.00000
  Ho2 Ho 0.00003 0.50002 0.33336 1.00000
  Ho3 Ho 0.50001 0.49998 0.99997 1.00000
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