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Dy5Zn2Au

Alexandria ALEX

Alex-ID: agm005928005 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Dy5Zn2Au
Alex-ID
agm005928005
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
408.25
ų
晶胞参数 a
7.2791
Å
晶胞参数 b
7.2791
Å
晶胞参数 c
9.2661
Å
α 角
113.13
°
β 角
113.13
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy5Zn2Au
Dy
10.00 · 62.5%
Zn
4.00 · 25.0%
Au
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0354
eV/atom
形成能
-0.3715
eV/atom
校正后总能量
-63.6496
eV
原始总能量
-63.6496
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
17.3071
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

Dy2Zn Dy2Au DyZn

计算时间

2023-09-06 03:34:02

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: agm005928005).

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 agm005928005
data_agm005928005
_cell_length_a     7.27909
_cell_length_b     7.27909
_cell_length_c     9.26610
_cell_angle_alpha  113.12763
_cell_angle_beta   113.12763
_cell_angle_gamma  90.00000
_cell_volume       408.25384
_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 0.51909 0.67865 0.69775 1.00000
  Dy2 Dy 0.82135 0.98091 0.30225 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.17865 0.01909 0.69775 1.00000
  Dy6 Dy 0.67865 0.17865 0.69775 1.00000
  Dy7 Dy 0.01909 0.51909 0.69775 1.00000
  Dy8 Dy 0.32135 0.82135 0.30225 1.00000
  Dy9 Dy 0.98091 0.48091 0.30225 1.00000
  Dy10 Dy 0.48091 0.32135 0.30225 1.00000
  Zn1 Zn 0.12175 0.37825 0.00000 1.00000
  Zn2 Zn 0.62175 0.12175 1.00000 1.00000
  Zn3 Zn 0.37825 0.87825 0.00000 1.00000
  Zn4 Zn 0.87825 0.62175 1.00000 1.00000
  Au1 Au 0.75000 0.75000 0.50000 1.00000
  Au2 Au 0.25000 0.25000 0.50000 1.00000
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