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DyY5Er2

Alexandria ALEX

Alex-ID: agm042807644 · 空间群: Cm (#8)

基础信息

化学式
DyY5Er2
Alex-ID
agm042807644
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
257.08
ų
晶胞参数 a
6.7039
Å
晶胞参数 b
6.7039
Å
晶胞参数 c
8.4433
Å
α 角
55.84
°
β 角
124.16
°
γ 角
114.48
°

组成

元素组成(原子分数)
组成信息
化学式
DyY5Er2
Dy
1.00 · 12.5%
Y
5.00 · 62.5%
Er
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0067
eV/atom
形成能
0.0009
eV/atom
校正后总能量
-46.0377
eV
原始总能量
-46.0377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
14.5644
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C5_465_spg8

分解产物

Dy5Er4 YEr5 Y5Er

计算时间

2025-07-01 14:02:56

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: agm042807644).

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 agm042807644
data_agm042807644
_cell_length_a     6.70388
_cell_length_b     6.70388
_cell_length_c     8.44327
_cell_angle_alpha  55.84003
_cell_angle_beta   124.15997
_cell_angle_gamma  114.48030
_cell_volume       257.08392
_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 0.18142 0.81858 0.13802 1.00000
  Y1 Y 0.26267 0.23632 0.30420 1.00000
  Y2 Y 0.76368 0.73733 0.30420 1.00000
  Y3 Y 0.18062 0.31878 0.63977 1.00000
  Y4 Y 0.68122 0.81938 0.63977 1.00000
  Y5 Y 0.76394 0.23606 0.80664 1.00000
  Er1 Er 0.26449 0.73551 0.80607 1.00000
  Er2 Er 0.67901 0.32099 0.13847 1.00000
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