DyAl3Au

Alexandria ALEX

Alex-ID: agm013176567 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

DyAl3Au

Alex-ID

agm013176567

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

196.76

Å³

晶胞参数 a

6.4005

晶胞参数 b

6.4005

晶胞参数 c

5.8802

α 角

90.00

β 角

90.00

γ 角

125.24

组成

元素组成（原子分数）

组成信息

化学式

DyAl3Au

2.00 · 20.0%

6.00 · 60.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0057

eV/atom

形成能

-0.5730

eV/atom

校正后总能量

-43.9654

原始总能量

-43.9654

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.7698

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_274_spg63

分解产物

DyAl3Au

计算时间

2024-09-25 11:36:31.293169

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: agm013176567).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm013176567
data_agm013176567
_cell_length_a     6.40051
_cell_length_b     6.40051
_cell_length_c     5.88024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.23554
_cell_volume       196.75793
_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 0.25294 0.74706 0.75000 1.00000
  Dy2 Dy 0.74706 0.25294 0.25000 1.00000
  Al1 Al 0.64648 0.35352 0.75000 1.00000
  Al2 Al 0.35352 0.64648 0.25000 1.00000
  Al3 Al 0.74699 0.74699 0.00000 1.00000
  Al4 Al 0.74699 0.74699 0.50000 1.00000
  Al5 Al 0.25301 0.25301 0.00000 1.00000
  Al6 Al 0.25301 0.25301 0.50000 1.00000
  Au1 Au 0.86394 0.13606 0.75000 1.00000
  Au2 Au 0.13606 0.86394 0.25000 1.00000

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