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Dy2GaAu8

Alexandria ALEX

Alex-ID: agm003530671 · 空间群: Immm (#71)

基础信息

化学式
Dy2GaAu8
Alex-ID
agm003530671
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
221.13
ų
晶胞参数 a
5.0409
Å
晶胞参数 b
6.7433
Å
晶胞参数 c
7.7544
Å
α 角
115.88
°
β 角
108.97
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2GaAu8
Dy
2.00 · 18.2%
Ga
1.00 · 9.1%
Au
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0568
eV/atom
形成能
-0.5160
eV/atom
校正后总能量
-44.1313
eV
原始总能量
-44.1312
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
4.9387
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

GaAu2 DyAu3

计算时间

2022-03-15 07:46:00.095016

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: agm003530671).

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 agm003530671
data_agm003530671
_cell_length_a     5.04086
_cell_length_b     6.74327
_cell_length_c     7.75436
_cell_angle_alpha  115.88187
_cell_angle_beta   108.96762
_cell_angle_gamma  90.00000
_cell_volume       221.13011
_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 0.79563 0.29438 0.59126 1.00000
  Dy2 Dy 0.20437 0.70562 0.40874 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.37600 0.58425 0.75199 1.00000
  Au2 Au 0.62298 0.83026 0.24596 1.00000
  Au3 Au 0.82629 0.82608 0.65257 1.00000
  Au4 Au 0.00018 0.27642 0.00035 1.00000
  Au5 Au 0.17371 0.17392 0.34743 1.00000
  Au6 Au 0.37702 0.16974 0.75404 1.00000
  Au7 Au 0.62400 0.41575 0.24801 1.00000
  Au8 Au 0.99983 0.72358 0.99965 1.00000
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