YAlAu11

Alexandria ALEX

Alex-ID: agm005694876 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

YAlAu11

Alex-ID

agm005694876

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

249.45

Å³

晶胞参数 a

5.5240

晶胞参数 b

7.1446

晶胞参数 c

7.2901

α 角

82.38

β 角

67.74

γ 角

69.52

组成

元素组成（原子分数）

组成信息

化学式

YAlAu11

1.00 · 7.7%

11.00 · 84.6%

能量与稳定性

凸包上方能量

0.0515

eV/atom

形成能

-0.2538

eV/atom

校正后总能量

-49.5584

原始总能量

-49.5584

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

4.2137

总磁矩

0.0000

μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

YAu4 AlAu4 Au

计算时间

2023-06-29 14:21:21.958716

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: agm005694876).

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 agm005694876
data_agm005694876
_cell_length_a     5.52405
_cell_length_b     7.14463
_cell_length_c     7.29010
_cell_angle_alpha  82.38338
_cell_angle_beta   67.73610
_cell_angle_gamma  69.52266
_cell_volume       249.44525
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.31342 0.21685 0.20737 1.00000
  Au2 Au 0.68658 0.78315 0.79263 1.00000
  Au3 Au 0.47920 0.78315 0.20737 1.00000
  Au4 Au 0.52080 0.21685 0.79263 1.00000
  Au5 Au 0.33701 0.65171 0.66315 1.00000
  Au6 Au 0.66299 0.34829 0.33685 1.00000
  Au7 Au 0.99984 0.34829 0.66315 1.00000
  Au8 Au 0.00016 0.65171 0.33685 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000

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