Ac(AlAg2)4

Alexandria ALEX

Alex-ID: agm003671007 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ac(AlAg2)4

Alex-ID

agm003671007

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

246.27

Å³

晶胞参数 a

5.3999

晶胞参数 b

7.2730

晶胞参数 c

7.2730

α 角

82.08

β 角

68.21

γ 角

68.21

组成

元素组成（原子分数）

组成信息

化学式

Ac(AlAg2)4

1.00 · 7.7%

4.00 · 30.8%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.1916

eV/atom

校正后总能量

-44.3916

原始总能量

-44.3916

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.2710

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

Ac(AlAg2)4

计算时间

2022-04-28 00:33:34.985735

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: agm003671007).

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 agm003671007
data_agm003671007
_cell_length_a     5.39992
_cell_length_b     7.27296
_cell_length_c     7.27296
_cell_angle_alpha  82.07865
_cell_angle_beta   68.20834
_cell_angle_gamma  68.20834
_cell_volume       246.27012
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.34763 0.65237 1.00000
  Ag2 Ag 1.00000 0.65237 0.34763 1.00000
  Ag3 Ag 0.34763 0.65237 0.65237 1.00000
  Ag4 Ag 0.65237 0.34763 0.34763 1.00000
  Ag5 Ag 0.50000 0.77807 0.22193 1.00000
  Ag6 Ag 0.50000 0.22193 0.77807 1.00000
  Ag7 Ag 0.27807 0.22193 0.22193 1.00000
  Ag8 Ag 0.72193 0.77807 0.77807 1.00000

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