Ho3Fe7B2

Alexandria ALEX

Alex-ID: agm002255609 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Ho3Fe7B2

Alex-ID

agm002255609

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

162.61

Å³

晶胞参数 a

5.1054

晶胞参数 b

5.1054

晶胞参数 c

7.7830

α 角

70.85

β 角

70.85

γ 角

60.01

组成

元素组成（原子分数）

组成信息

化学式

Ho3Fe7B2

2.00 · 16.7%

3.00 · 25.0%

7.00 · 58.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2558

eV/atom

校正后总能量

-89.3983

原始总能量

-89.3983

电子结构

间接带隙

0.0000

直接带隙

0.0122

费米能级态密度

7.3051

总磁矩

11.0386

μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Ho3Fe7B2

计算时间

2019-01-04 17:54:58

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: agm002255609).

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 agm002255609
data_agm002255609
_cell_length_a     5.10537
_cell_length_b     5.10537
_cell_length_c     7.78303
_cell_angle_alpha  70.84843
_cell_angle_beta   70.84843
_cell_angle_gamma  60.01053
_cell_volume       162.60684
_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 0.83224 0.83224 0.50359 1.00000
  B2 B 0.16776 0.16776 0.49641 1.00000
  Ho1 Ho 0.64365 0.64365 0.06922 1.00000
  Ho2 Ho 0.35635 0.35635 0.93078 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.06721 0.57309 0.29244 1.00000
  Fe2 Fe 0.57309 0.06721 0.29244 1.00000
  Fe3 Fe 0.06718 0.06718 0.29240 1.00000
  Fe4 Fe 0.93282 0.93282 0.70760 1.00000
  Fe5 Fe 0.42691 0.93279 0.70756 1.00000
  Fe6 Fe 0.93279 0.42691 0.70756 1.00000
  Fe7 Fe 0.00000 0.00000 0.00000 1.00000

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