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Dy8Hg2Au

Alexandria ALEX

Alex-ID: agm005948892 · 空间群: Immm (#71)

基础信息

化学式
Dy8Hg2Au
Alex-ID
agm005948892
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
307.71
ų
晶胞参数 a
5.3198
Å
晶胞参数 b
7.1295
Å
晶胞参数 c
9.2525
Å
α 角
112.66
°
β 角
106.71
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy8Hg2Au
Au
1.00 · 9.1%
Hg
2.00 · 18.2%
Dy
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1771
eV/atom
形成能
-0.1815
eV/atom
校正后总能量
-42.8255
eV
原始总能量
-42.8255
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
12.8768
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

Dy2Hg Dy2Au Dy

计算时间

2023-10-13 06:53:55.569346

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: agm005948892).

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 agm005948892
data_agm005948892
_cell_length_a     5.31978
_cell_length_b     7.12946
_cell_length_c     9.25254
_cell_angle_alpha  112.66407
_cell_angle_beta   106.70693
_cell_angle_gamma  89.99999
_cell_volume       307.70941
_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
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.18733 0.68731 0.37466 1.00000
  Hg2 Hg 0.81267 0.31269 0.62534 1.00000
  Dy1 Dy 0.63501 0.86719 0.27002 1.00000
  Dy2 Dy 0.36493 0.59722 0.72986 1.00000
  Dy3 Dy 0.19088 0.19079 0.38177 1.00000
  Dy4 Dy 0.00002 0.24875 0.00004 1.00000
  Dy5 Dy 0.80912 0.80921 0.61823 1.00000
  Dy6 Dy 0.63507 0.40278 0.27014 1.00000
  Dy7 Dy 0.36499 0.13281 0.72998 1.00000
  Dy8 Dy 0.99998 0.75125 0.99996 1.00000
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