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Dy8Bi3Sb5

Alexandria ALEX

Alex-ID: agm058503000 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Dy8Bi3Sb5
Alex-ID
agm058503000
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
487.61
ų
晶胞参数 a
8.8370
Å
晶胞参数 b
8.8370
Å
晶胞参数 c
8.8370
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
Dy8Bi3Sb5
Dy
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
0.0041
eV/atom
形成能
-1.0270
eV/atom
校正后总能量
-85.5169
eV
原始总能量
-85.5169
eV

电子结构

间接带隙
0.0111
eV
直接带隙
0.0111
eV
费米能级态密度
2.8593
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C8_29_spg166

分解产物

Dy3BiSb2 Dy3Bi2Sb

计算时间

2025-03-12 23:38:05

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: agm058503000).

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 agm058503000
data_agm058503000
_cell_length_a     8.83697
_cell_length_b     8.83697
_cell_length_c     8.83697
_cell_angle_alpha  59.96712
_cell_angle_beta   59.96712
_cell_angle_gamma  59.96712
_cell_volume       487.60839
_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
  Dy1 Dy 0.75000 0.25401 0.75000 1.00000
  Dy2 Dy 0.75000 0.75000 0.25401 1.00000
  Dy3 Dy 0.74801 0.74801 0.74801 1.00000
  Dy4 Dy 0.25401 0.75000 0.75000 1.00000
  Dy5 Dy 0.74599 0.25000 0.25000 1.00000
  Dy6 Dy 0.25199 0.25199 0.25199 1.00000
  Dy7 Dy 0.25000 0.25000 0.74599 1.00000
  Dy8 Dy 0.25000 0.74599 0.25000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.50000 0.00000 0.50000 1.00000
  Sb5 Sb 0.50000 0.50000 0.50000 1.00000
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