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Dy7ErIn3

Alexandria ALEX

Alex-ID: agm003583045 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Dy7ErIn3
Alex-ID
agm003583045
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
333.52
ų
晶胞参数 a
5.7671
Å
晶胞参数 b
8.1778
Å
晶胞参数 c
8.1778
Å
α 角
91.53
°
β 角
110.49
°
γ 角
110.49
°

组成

元素组成（原子分数）
组成信息
化学式
Dy7ErIn3
Dy
7.00 · 63.6%
Er
1.00 · 9.1%
In
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.2686
eV/atom
形成能
-0.0159
eV/atom
校正后总能量
-45.2725
eV
原始总能量
-45.2725
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
13.5933
总磁矩
0.0066
μB

其他信息

原型 ID

AB3C7_119_spg71

分解产物

Dy5Er4 DyEr5 Dy2In

计算时间

2022-04-02 22:43:41.768953

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: agm003583045).

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 agm003583045
data_agm003583045
_cell_length_a     5.76713
_cell_length_b     8.17778
_cell_length_c     8.17778
_cell_angle_alpha  91.52547
_cell_angle_beta   110.48677
_cell_angle_gamma  110.48677
_cell_volume       333.51660
_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 0.17014 0.17137 0.17137 1.00000
  Dy2 Dy 0.31960 0.03204 0.60863 1.00000
  Dy3 Dy 0.68040 0.39137 0.96796 1.00000
  Dy4 Dy 0.31960 0.60863 0.03204 1.00000
  Dy5 Dy 0.00000 0.50000 0.50000 1.00000
  Dy6 Dy 0.68040 0.96796 0.39137 1.00000
  Dy7 Dy 0.82986 0.82863 0.82863 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.76479 0.23521 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.23521 0.76479 1.00000
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