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Dy3Y5Re

Alexandria ALEX

Alex-ID: agm072821772 · 空间群: P1 (#1)

基础信息

化学式
Dy3Y5Re
Alex-ID
agm072821772
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
276.62
ų
晶胞参数 a
6.3283
Å
晶胞参数 b
6.8904
Å
晶胞参数 c
7.2018
Å
α 角
69.34
°
β 角
70.29
°
γ 角
83.53
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Y5Re
Dy
3.00 · 33.3%
Y
5.00 · 55.6%
Re
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1456
eV/atom
形成能
0.1053
eV/atom
校正后总能量
-57.6267
eV
原始总能量
-57.6267
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
11.5878
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1267_spg8

分解产物

Dy5Y DyY5 DyRe2

计算时间

2024-09-25 01:38:06.433023

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: agm072821772).

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 agm072821772
data_agm072821772
_cell_length_a     6.32827
_cell_length_b     6.89036
_cell_length_c     7.20184
_cell_angle_alpha  69.34423
_cell_angle_beta   70.28963
_cell_angle_gamma  83.53416
_cell_volume       276.61867
_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 0.14156 0.96825 0.72297 1.00000
  Dy2 Dy 0.06248 0.46002 0.69727 1.00000
  Dy3 Dy 0.15837 0.88345 0.25558 1.00000
  Y1 Y 0.07844 0.42849 0.18180 1.00000
  Y2 Y 0.58970 0.68418 0.51469 1.00000
  Y3 Y 0.66382 0.15515 0.11499 1.00000
  Y4 Y 0.64654 0.15695 0.63705 1.00000
  Y5 Y 0.62841 0.67693 0.01004 1.00000
  Re1 Re 0.39456 0.38036 0.38714 1.00000
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