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Dy8Hg4IrPd3

Alexandria ALEX

Alex-ID: agm047071086 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Dy8Hg4IrPd3
Alex-ID
agm047071086
元素数
4
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
375.74
ų
晶胞参数 a
7.0826
Å
晶胞参数 b
7.0826
Å
晶胞参数 c
7.4904
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy8Hg4IrPd3
Dy
8.00 · 50.0%
Hg
4.00 · 25.0%
Ir
1.00 · 6.3%
Pd
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-0.6814
eV/atom
校正后总能量
-73.6154
eV
原始总能量
-73.6154
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.1887
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_71_spg123

分解产物

Dy2HgIr Dy6Hg5Ir DyPd

计算时间

2025-02-28 05:23:50

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: agm047071086).

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 agm047071086
data_agm047071086
_cell_length_a     7.08260
_cell_length_b     7.08260
_cell_length_c     7.49044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       375.74434
_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 0.25350 0.74650 0.72473 1.00000
  Dy2 Dy 0.74650 0.74650 0.72473 1.00000
  Dy3 Dy 0.74650 0.74650 0.27527 1.00000
  Dy4 Dy 0.74650 0.25350 0.72473 1.00000
  Dy5 Dy 0.25350 0.74650 0.27527 1.00000
  Dy6 Dy 0.25350 0.25350 0.72473 1.00000
  Dy7 Dy 0.25350 0.25350 0.27527 1.00000
  Dy8 Dy 0.74650 0.25350 0.27527 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
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