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Dy4Y4Er3

Alexandria ALEX

Alex-ID: agm005703333 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Dy4Y4Er3
Alex-ID
agm005703333
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
358.91
ų
晶胞参数 a
3.5250
Å
晶胞参数 b
11.2017
Å
晶胞参数 c
10.8210
Å
α 角
121.17
°
β 角
99.37
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy4Y4Er3
Dy
4.00 · 36.4%
Y
4.00 · 36.4%
Er
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1985
eV/atom
形成能
0.1938
eV/atom
校正后总能量
-55.8244
eV
原始总能量
-55.8244
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
16.0083
总磁矩
0.0001
μB

其他信息

原型 ID

A3B4C4_71_spg71

分解产物

Dy5Er4 Dy7Er2 Y5Er

计算时间

2023-07-02 02:19:52.016623

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: agm005703333).

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 agm005703333
data_agm005703333
_cell_length_a     3.52502
_cell_length_b     11.20166
_cell_length_c     10.82100
_cell_angle_alpha  121.17078
_cell_angle_beta   99.37364
_cell_angle_gamma  90.00000
_cell_volume       358.90708
_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 0.67006 0.42768 0.34011 1.00000
  Dy2 Dy 0.32994 0.08756 0.65989 1.00000
  Dy3 Dy 0.32994 0.57232 0.65989 1.00000
  Dy4 Dy 0.67006 0.91244 0.34011 1.00000
  Y1 Y 0.77829 0.27829 0.55659 1.00000
  Y2 Y 0.22171 0.72171 0.44341 1.00000
  Y3 Y 0.50000 0.79266 1.00000 1.00000
  Y4 Y 0.50000 0.20734 0.00000 1.00000
  Er1 Er 0.89240 0.89240 0.78479 1.00000
  Er2 Er 0.10760 0.10760 0.21521 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
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