Ac2Cu

Alexandria ALEX

Alex-ID: agm008459986 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

Ac2Cu

Alex-ID

agm008459986

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

848.40

Å³

晶胞参数 a

8.9154

晶胞参数 b

8.9154

晶胞参数 c

12.3250

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ac2Cu

16.00 · 66.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1480

eV/atom

形成能

0.0672

eV/atom

校正后总能量

-97.4022

原始总能量

-97.4022

电子结构

间接带隙

0.0000

直接带隙

0.0120

费米能级态密度

31.9744

总磁矩

0.0000

μB

其他信息

原型 ID

AB2_531_spg186

分解产物

AcCu2 Ac

计算时间

2024-03-04 16:15:19.782365

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: agm008459986).

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 agm008459986
data_agm008459986
_cell_length_a     8.91542
_cell_length_b     8.91542
_cell_length_c     12.32496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       848.39824
_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 0.16757 0.33515 0.57818 1.00000
  Ac2 Ac 0.94822 0.47411 0.34748 1.00000
  Ac3 Ac 0.33333 0.66667 0.11064 1.00000
  Ac4 Ac 0.00000 0.00000 0.33459 1.00000
  Ac5 Ac 0.00000 0.00000 0.83459 1.00000
  Ac6 Ac 0.16757 0.83243 0.57818 1.00000
  Ac7 Ac 0.52589 0.47411 0.34748 1.00000
  Ac8 Ac 0.52589 0.05178 0.34748 1.00000
  Ac9 Ac 0.33515 0.16757 0.07818 1.00000
  Ac10 Ac 0.66485 0.83243 0.57818 1.00000
  Ac11 Ac 0.47411 0.94822 0.84748 1.00000
  Ac12 Ac 0.47411 0.52589 0.84748 1.00000
  Ac13 Ac 0.66667 0.33333 0.61064 1.00000
  Ac14 Ac 0.83243 0.16757 0.07818 1.00000
  Ac15 Ac 0.05178 0.52589 0.84748 1.00000
  Ac16 Ac 0.83243 0.66485 0.07818 1.00000
  Cu1 Cu 0.17752 0.35504 0.25422 1.00000
  Cu2 Cu 0.33333 0.66667 0.37930 1.00000
  Cu3 Cu 0.17752 0.82248 0.25422 1.00000
  Cu4 Cu 0.35504 0.17752 0.75422 1.00000
  Cu5 Cu 0.66667 0.33333 0.87930 1.00000
  Cu6 Cu 0.64496 0.82248 0.25422 1.00000
  Cu7 Cu 0.82248 0.17752 0.75422 1.00000
  Cu8 Cu 0.82248 0.64496 0.75422 1.00000

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