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DyAlZn2Si

Alexandria ALEX

Alex-ID: agm040467752 · 空间群: Imm2 (#44)

基础信息

化学式
DyAlZn2Si
Alex-ID
agm040467752
元素数
4
位点数
5
空间群
Imm2 (#44)
晶系
orthorhombic
体积
89.20
ų
晶胞参数 a
4.0412
Å
晶胞参数 b
4.0593
Å
晶胞参数 c
6.1326
Å
α 角
109.15
°
β 角
109.03
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
DyAlZn2Si
Dy
1.00 · 20.0%
Al
1.00 · 20.0%
Zn
2.00 · 40.0%
Si
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0282
eV/atom
形成能
-0.3748
eV/atom
校正后总能量
-18.2030
eV
原始总能量
-18.2030
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0476
eV
费米能级态密度
2.3614
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_145_spg1

分解产物

Dy(AlZn)2 DyZn3Si Al3Zn4 Dy3(ZnSi2)2

计算时间

2025-04-15 15:41:20

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: agm040467752).

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 agm040467752
data_agm040467752
_cell_length_a     4.04122
_cell_length_b     4.05927
_cell_length_c     6.13263
_cell_angle_alpha  109.15375
_cell_angle_beta   109.02541
_cell_angle_gamma  89.98308
_cell_volume       89.19851
_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 0.43713 0.43726 0.87445 1.00000
  Al1 Al 0.19245 0.69046 0.38334 1.00000
  Zn1 Zn 0.69167 0.19334 0.38497 1.00000
  Zn2 Zn 0.05419 0.05351 0.10795 1.00000
  Si1 Si 0.83670 0.83758 0.67357 1.00000
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