Ac2AlZnCu6

Alexandria ALEX

Alex-ID: agm004929902 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac2AlZnCu6

Alex-ID

agm004929902

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

196.85

Å³

晶胞参数 a

6.4130

晶胞参数 b

6.6312

晶胞参数 c

6.7321

α 角

57.07

β 角

61.10

γ 角

89.81

组成

元素组成（原子分数）

组成信息

化学式

Ac2AlZnCu6

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0978

eV/atom

形成能

-0.0971

eV/atom

校正后总能量

-39.1715

原始总能量

-39.1715

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.2146

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_413_spg2

分解产物

AcAl2Cu3 AcZn2Cu3 AcCu2 Cu

计算时间

2022-07-17 17:53:54.334307

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: agm004929902).

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 agm004929902
data_agm004929902
_cell_length_a     6.41301
_cell_length_b     6.63116
_cell_length_c     6.73207
_cell_angle_alpha  57.07486
_cell_angle_beta   61.10067
_cell_angle_gamma  89.80614
_cell_volume       196.84626
_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
  Ac1 Ac 0.78546 0.21449 0.42740 1.00000
  Ac2 Ac 0.21454 0.78551 0.57260 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 1.00000 1.00000 0.00000 1.00000
  Cu1 Cu 0.24990 0.35358 0.50032 1.00000
  Cu2 Cu 0.64320 0.75437 0.10349 1.00000
  Cu3 Cu 0.24882 0.75144 0.11041 1.00000
  Cu4 Cu 0.75118 0.24856 0.88959 1.00000
  Cu5 Cu 0.35680 0.24562 0.89652 1.00000
  Cu6 Cu 0.75010 0.64642 0.49968 1.00000

获取直接链接