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Dy3Y5Ru

Alexandria ALEX

Alex-ID: agm072827263 · 空间群: P1 (#1)

基础信息

化学式
Dy3Y5Ru
Alex-ID
agm072827263
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
270.43
ų
晶胞参数 a
6.1020
Å
晶胞参数 b
6.5286
Å
晶胞参数 c
6.9063
Å
α 角
88.85
°
β 角
80.18
°
γ 角
86.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Y5Ru
Dy
3.00 · 33.3%
Y
5.00 · 55.6%
Ru
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0832
eV/atom
形成能
-0.0616
eV/atom
校正后总能量
-55.9572
eV
原始总能量
-55.9572
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0263
eV
费米能级态密度
11.2640
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1206_spg1

分解产物

DyY2Ru DyY15 Dy3Ru

计算时间

2024-09-25 00:20:21.064585

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: agm072827263).

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 agm072827263
data_agm072827263
_cell_length_a     6.10198
_cell_length_b     6.52864
_cell_length_c     6.90629
_cell_angle_alpha  88.85378
_cell_angle_beta   80.17898
_cell_angle_gamma  85.99839
_cell_volume       270.42815
_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 0.45171 0.51018 0.96126 1.00000
  Dy2 Dy 0.39501 0.40170 0.47266 1.00000
  Dy3 Dy 0.48866 0.89408 0.59905 1.00000
  Y1 Y 0.55031 0.00536 0.09987 1.00000
  Y2 Y 0.88776 0.21705 0.67782 1.00000
  Y3 Y 0.04492 0.81579 0.31232 1.00000
  Y4 Y 0.99636 0.71193 0.81982 1.00000
  Y5 Y 0.95633 0.32417 0.17691 1.00000
  Ru1 Ru 0.22895 0.11974 0.88030 1.00000
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