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Ho3FeSi3

Alexandria ALEX

Alex-ID: agm005931442 · 空间群: C2/m (#12)

基础信息

化学式
Ho3FeSi3
Alex-ID
agm005931442
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
271.79
ų
晶胞参数 a
4.1447
Å
晶胞参数 b
5.6282
Å
晶胞参数 c
12.7071
Å
α 角
85.00
°
β 角
80.61
°
γ 角
68.39
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3FeSi3
Ho
6.00 · 42.9%
Fe
2.00 · 14.3%
Si
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0027
eV/atom
形成能
-0.7473
eV/atom
校正后总能量
-87.3962
eV
原始总能量
-87.3962
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0330
eV
费米能级态密度
9.5555
总磁矩
0.0003
μB

其他信息

原型 ID

AB3C3_556_spg12

分解产物

HoFeSi HoSi

计算时间

2023-08-06 16:56:13.902270

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: agm005931442).

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 agm005931442
data_agm005931442
_cell_length_a     4.14474
_cell_length_b     5.62821
_cell_length_c     12.70707
_cell_angle_alpha  84.99811
_cell_angle_beta   80.61382
_cell_angle_gamma  68.39466
_cell_volume       271.78895
_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 0.52415 0.33123 0.62047 1.00000
  Ho2 Ho 0.47585 0.66877 0.37953 1.00000
  Ho3 Ho 0.25124 0.26790 0.22962 1.00000
  Ho4 Ho 0.74876 0.73210 0.77038 1.00000
  Ho5 Ho 0.39891 0.28301 0.91917 1.00000
  Ho6 Ho 0.60109 0.71699 0.08083 1.00000
  Fe1 Fe 0.75333 0.07755 0.41578 1.00000
  Fe2 Fe 0.24667 0.92245 0.58422 1.00000
  Si1 Si 0.85476 0.74688 0.54359 1.00000
  Si2 Si 0.14524 0.25312 0.45641 1.00000
  Si3 Si 0.11339 0.84861 0.92460 1.00000
  Si4 Si 0.88661 0.15139 0.07540 1.00000
  Si5 Si 0.94377 0.87013 0.24233 1.00000
  Si6 Si 0.05623 0.12987 0.75767 1.00000
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