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Dy4AlZn3

Alexandria ALEX

Alex-ID: agm012493065 · 空间群: I4/mmm (#139)

基础信息

化学式
Dy4AlZn3
Alex-ID
agm012493065
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
183.74
ų
晶胞参数 a
8.0488
Å
晶胞参数 b
8.0488
Å
晶胞参数 c
8.0488
Å
α 角
143.46
°
β 角
143.46
°
γ 角
52.64
°

组成

元素组成(原子分数)
组成信息
化学式
Dy4AlZn3
Dy
4.00 · 50.0%
Al
1.00 · 12.5%
Zn
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0024
eV/atom
形成能
-0.3541
eV/atom
校正后总能量
-28.8283
eV
原始总能量
-28.8283
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
8.3641
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

Dy2AlZn DyZn

计算时间

2024-12-20 19:44:59

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: agm012493065).

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 agm012493065
data_agm012493065
_cell_length_a     8.04883
_cell_length_b     8.04883
_cell_length_c     8.04883
_cell_angle_alpha  143.46012
_cell_angle_beta   143.46012
_cell_angle_gamma  52.63537
_cell_volume       183.73597
_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 0.37431 0.87431 0.50000 1.00000
  Dy2 Dy 0.62569 0.12569 0.50000 1.00000
  Dy3 Dy 0.12569 0.62569 0.50000 1.00000
  Dy4 Dy 0.87431 0.37431 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.24998 0.24998 0.00000 1.00000
  Zn3 Zn 0.75002 0.75002 0.00000 1.00000
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