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Dy3Er2Cu3

Alexandria ALEX

Alex-ID: agm005577902 · 空间群: Immm (#71)

基础信息

化学式
Dy3Er2Cu3
Alex-ID
agm005577902
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
185.99
ų
晶胞参数 a
3.5183
Å
晶胞参数 b
5.0874
Å
晶胞参数 c
10.8416
Å
α 角
103.57
°
β 角
99.34
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3Er2Cu3
Dy
3.00 · 37.5%
Er
2.00 · 25.0%
Cu
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0498
eV/atom
形成能
-0.1342
eV/atom
校正后总能量
-36.4907
eV
原始总能量
-36.4907
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0227
eV
费米能级态密度
6.8576
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_16_spg71

分解产物

ErCu Dy DyCu

计算时间

2023-06-05 14:44:27.162789

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: agm005577902).

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 agm005577902
data_agm005577902
_cell_length_a     3.51833
_cell_length_b     5.08745
_cell_length_c     10.84165
_cell_angle_alpha  103.56953
_cell_angle_beta   99.33809
_cell_angle_gamma  90.00000
_cell_volume       185.99440
_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 0.38332 0.38332 0.76665 1.00000
  Dy2 Dy 0.61668 0.61668 0.23335 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.27365 0.77365 0.54729 1.00000
  Er2 Er 0.72635 0.22635 0.45271 1.00000
  Cu1 Cu 0.88435 0.88435 0.76870 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.11565 0.11565 0.23130 1.00000
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