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Dy3Ho3Bi2Ru

Alexandria ALEX

Alex-ID: agm033809356 · 空间群: P-62m (#189)

基础信息

化学式
Dy3Ho3Bi2Ru
Alex-ID
agm033809356
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
252.63
ų
晶胞参数 a
8.3428
Å
晶胞参数 b
8.3428
Å
晶胞参数 c
4.1917
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Ho3Bi2Ru
Dy
3.00 · 33.3%
Ho
3.00 · 33.3%
Bi
2.00 · 22.2%
Ru
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-0.5572
eV/atom
校正后总能量
-49.5992
eV
原始总能量
-49.5992
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
7.4564
总磁矩
-0.0005
μB

其他信息

原型 ID

AB2C3D3_46_spg189

分解产物

Dy5Bi2Ru Ho5Bi2Ru Dy2Ho7

计算时间

2025-02-28 16:05:06

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: agm033809356).

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 agm033809356
data_agm033809356
_cell_length_a     8.34285
_cell_length_b     8.34285
_cell_length_c     4.19174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01517
_cell_volume       252.63147
_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 0.39192 0.99987 0.50000 1.00000
  Dy2 Dy 0.60841 0.60841 0.50000 1.00000
  Dy3 Dy 0.99987 0.39192 0.50000 1.00000
  Ho1 Ho 0.00016 0.76692 0.00000 1.00000
  Ho2 Ho 0.23298 0.23298 0.00000 1.00000
  Ho3 Ho 0.76692 0.00016 0.00000 1.00000
  Bi1 Bi 0.66655 0.33334 0.00000 1.00000
  Bi2 Bi 0.33334 0.66655 0.00000 1.00000
  Ru1 Ru 0.99961 0.99961 0.50000 1.00000
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