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Dy3Er7Ru4

Alexandria ALEX

Alex-ID: agm010079362 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Dy3Er7Ru4
Alex-ID
agm010079362
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
355.55
ų
晶胞参数 a
8.8870
Å
晶胞参数 b
8.8870
Å
晶胞参数 c
10.9845
Å
α 角
64.32
°
β 角
64.32
°
γ 角
27.25
°

组成

元素组成（原子分数）
组成信息
化学式
Dy3Er7Ru4
Dy
3.00 · 21.4%
Er
7.00 · 50.0%
Ru
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1489
eV/atom
形成能
-0.2337
eV/atom
校正后总能量
-86.1261
eV
原始总能量
-86.1261
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
12.0054
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_18_spg12

分解产物

Dy5Ru2 Er5Ru2

计算时间

2024-06-01 13:07:23.973860

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: agm010079362).

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 agm010079362
data_agm010079362
_cell_length_a     8.88696
_cell_length_b     8.88696
_cell_length_c     10.98446
_cell_angle_alpha  64.31679
_cell_angle_beta   64.31679
_cell_angle_gamma  27.25132
_cell_volume       355.55176
_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 0.31900 0.31900 0.20604 1.00000
  Dy2 Dy 0.68100 0.68100 0.79396 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.32311 0.32311 0.52835 1.00000
  Er2 Er 0.48697 0.48697 0.75131 1.00000
  Er3 Er 0.83020 0.83020 0.92041 1.00000
  Er4 Er 0.67689 0.67689 0.47165 1.00000
  Er5 Er 0.16980 0.16980 0.07959 1.00000
  Er6 Er 0.00000 0.00000 0.00000 1.00000
  Er7 Er 0.51303 0.51303 0.24869 1.00000
  Ru1 Ru 0.70695 0.70695 0.20243 1.00000
  Ru2 Ru 0.29305 0.29305 0.79757 1.00000
  Ru3 Ru 0.89397 0.89397 0.32295 1.00000
  Ru4 Ru 0.10603 0.10603 0.67705 1.00000
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