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Ho8Bi3Sb5

Alexandria ALEX

Alex-ID: agm058102403 · 空间群: R-3m (#166)

基础信息

化学式
Ho8Bi3Sb5
Alex-ID
agm058102403
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
482.41
ų
晶胞参数 a
8.8056
Å
晶胞参数 b
8.8056
Å
晶胞参数 c
8.8056
Å
α 角
59.97
°
β 角
59.97
°
γ 角
59.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ho8Bi3Sb5
Ho
8.00 · 50.0%
Bi
3.00 · 18.8%
Sb
5.00 · 31.3%

能量与稳定性

凸包上方能量
0.0042
eV/atom
形成能
-1.0071
eV/atom
校正后总能量
-84.9972
eV
原始总能量
-84.9972
eV

电子结构

间接带隙
0.0119
eV
直接带隙
0.0119
eV
费米能级态密度
2.9354
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C8_3_spg166

分解产物

Ho3BiSb2 Ho3Bi2Sb

计算时间

2025-02-26 02:25:34

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: agm058102403).

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 agm058102403
data_agm058102403
_cell_length_a     8.80557
_cell_length_b     8.80557
_cell_length_c     8.80557
_cell_angle_alpha  59.96508
_cell_angle_beta   59.96508
_cell_angle_gamma  59.96508
_cell_volume       482.40604
_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 0.25000 0.25000 0.75397 1.00000
  Ho2 Ho 0.75397 0.25000 0.25000 1.00000
  Ho3 Ho 0.24793 0.24793 0.24793 1.00000
  Ho4 Ho 0.25000 0.75397 0.25000 1.00000
  Ho5 Ho 0.75000 0.24603 0.75000 1.00000
  Ho6 Ho 0.75207 0.75207 0.75207 1.00000
  Ho7 Ho 0.24603 0.75000 0.75000 1.00000
  Ho8 Ho 0.75000 0.75000 0.24603 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.00000 0.00000 0.50000 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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