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Dy5HoEr7

Alexandria ALEX

Alex-ID: agm003680418 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式
Dy5HoEr7
Alex-ID
agm003680418
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
416.11
ų
晶胞参数 a
6.6163
Å
晶胞参数 b
8.5950
Å
晶胞参数 c
8.5950
Å
α 角
79.75
°
β 角
67.36
°
γ 角
67.36
°

组成

元素组成（原子分数）
组成信息
化学式
Dy5HoEr7
Dy
5.00 · 38.5%
Ho
1.00 · 7.7%
Er
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.2697
eV/atom
形成能
0.2652
eV/atom
校正后总能量
-56.0902
eV
原始总能量
-56.0902
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
24.8404
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C7_33_spg44

分解产物

Dy5Er4 HoEr5 Dy5Ho

计算时间

2022-04-10 06:40:06.451355

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: agm003680418).

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 agm003680418
data_agm003680418
_cell_length_a     6.61634
_cell_length_b     8.59503
_cell_length_c     8.59503
_cell_angle_alpha  79.74676
_cell_angle_beta   67.36289
_cell_angle_gamma  67.36289
_cell_volume       416.11384
_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 0.46254 0.99533 0.54268 1.00000
  Dy2 Dy 0.99945 0.99533 0.54268 1.00000
  Dy3 Dy 0.46254 0.54268 0.99533 1.00000
  Dy4 Dy 0.99945 0.54268 0.99533 1.00000
  Dy5 Dy 0.73068 0.76932 0.76932 1.00000
  Ho1 Ho 0.03621 0.96379 0.96379 1.00000
  Er1 Er 0.72976 0.27024 0.27024 1.00000
  Er2 Er 0.42381 0.57619 0.57619 1.00000
  Er3 Er 0.98164 0.34888 0.68785 1.00000
  Er4 Er 0.98164 0.68785 0.34888 1.00000
  Er5 Er 0.23151 0.26849 0.26849 1.00000
  Er6 Er 0.48040 0.84935 0.18984 1.00000
  Er7 Er 0.48040 0.18984 0.84935 1.00000
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