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Dy3Y(CoRu)4

Alexandria ALEX

Alex-ID: agm020707362 · 空间群: Cm (#8)

基础信息

化学式
Dy3Y(CoRu)4
Alex-ID
agm020707362
元素数
4
位点数
12
空间群
Cm (#8)
晶系
monoclinic
体积
199.38
ų
晶胞参数 a
5.2250
Å
晶胞参数 b
5.2250
Å
晶胞参数 c
9.0589
Å
α 角
72.31
°
β 角
107.69
°
γ 角
120.63
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Y(CoRu)4
Dy
3.00 · 25.0%
Y
1.00 · 8.3%
Co
4.00 · 33.3%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0048
eV/atom
形成能
-0.2537
eV/atom
校正后总能量
-88.9167
eV
原始总能量
-88.9167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
13.8992
总磁矩
3.5006
μB

其他信息

原型 ID

AB3C4D4_20_spg8

分解产物

DyCo3 Dy4Ru3 YRu2 DyRu2

计算时间

2025-03-11 03:22:05

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: agm020707362).

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 agm020707362
data_agm020707362
_cell_length_a     5.22502
_cell_length_b     5.22502
_cell_length_c     9.05890
_cell_angle_alpha  72.31086
_cell_angle_beta   107.68914
_cell_angle_gamma  120.62591
_cell_volume       199.37597
_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 0.87413 0.12587 0.62557 1.00000
  Dy2 Dy 0.37415 0.62585 0.12514 1.00000
  Dy3 Dy 0.00040 0.99960 0.99968 1.00000
  Y1 Y 0.50016 0.49984 0.49982 1.00000
  Co1 Co 0.18744 0.81256 0.56261 1.00000
  Co2 Co 0.68728 0.31272 0.06242 1.00000
  Co3 Co 0.43733 0.56267 0.81289 1.00000
  Co4 Co 0.93723 0.06277 0.31197 1.00000
  Ru1 Ru 0.93775 0.56275 0.81282 1.00000
  Ru2 Ru 0.43718 0.06300 0.31212 1.00000
  Ru3 Ru 0.43725 0.06225 0.81282 1.00000
  Ru4 Ru 0.93700 0.56282 0.31212 1.00000
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