Ac4Al16Ru3

Alexandria ALEX

Alex-ID: agm008209484 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Ac4Al16Ru3

Alex-ID

agm008209484

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

484.18

Å³

晶胞参数 a

6.3724

晶胞参数 b

6.3724

晶胞参数 c

11.9236

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac4Al16Ru3

4.00 · 17.4%

16.00 · 69.6%

3.00 · 13.0%

能量与稳定性

凸包上方能量

0.1521

eV/atom

形成能

-0.3674

eV/atom

校正后总能量

-112.6400

原始总能量

-112.6400

电子结构

间接带隙

0.0000

直接带隙

0.0153

费米能级态密度

8.7434

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C16_6_spg123

分解产物

Ac3Al8 AcAl2 Al2Ru

计算时间

2024-05-28 05:10:47.018076

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: agm008209484).

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 agm008209484
data_agm008209484
_cell_length_a     6.37239
_cell_length_b     6.37239
_cell_length_c     11.92358
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       484.18461
_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 0.50000 0.80714 1.00000
  Ac2 Ac 0.50000 0.00000 0.19286 1.00000
  Ac3 Ac 0.50000 0.00000 0.80714 1.00000
  Ac4 Ac 0.00000 0.50000 0.19286 1.00000
  Al1 Al 0.50000 0.50000 0.78023 1.00000
  Al2 Al 0.78115 0.78115 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.78353 1.00000
  Al4 Al 0.21885 0.78115 0.00000 1.00000
  Al5 Al 0.00000 0.00000 0.21647 1.00000
  Al6 Al 0.21885 0.21885 0.00000 1.00000
  Al7 Al 0.50000 0.50000 0.21977 1.00000
  Al8 Al 0.25505 0.25505 0.60986 1.00000
  Al9 Al 0.25505 0.74495 0.39014 1.00000
  Al10 Al 0.74495 0.74495 0.60986 1.00000
  Al11 Al 0.74495 0.25505 0.39014 1.00000
  Al12 Al 0.78115 0.21885 0.00000 1.00000
  Al13 Al 0.25505 0.25505 0.39014 1.00000
  Al14 Al 0.25505 0.74495 0.60986 1.00000
  Al15 Al 0.74495 0.74495 0.39014 1.00000
  Al16 Al 0.74495 0.25505 0.60986 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000

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