Al3GeRu4

Alexandria ALEX

Alex-ID: agm026322172 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Al3GeRu4

Alex-ID

agm026322172

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

108.91

Å³

晶胞参数 a

7.3635

晶胞参数 b

7.3635

晶胞参数 c

7.3635

α 角

33.60

β 角

33.60

γ 角

33.60

组成

元素组成（原子分数）

组成信息

化学式

Al3GeRu4

3.00 · 37.5%

1.00 · 12.5%

4.00 · 50.0%

能量与稳定性

凸包上方能量

0.0070

eV/atom

形成能

-0.5951

eV/atom

校正后总能量

-57.7178

原始总能量

-57.7178

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.7181

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4_1304_spg166

分解产物

Al7GeRu8 Al5Ge3Ru8

计算时间

2024-08-25 02:34:53.064378

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: agm026322172).

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 agm026322172
data_agm026322172
_cell_length_a     7.36352
_cell_length_b     7.36352
_cell_length_c     7.36352
_cell_angle_alpha  33.59918
_cell_angle_beta   33.59918
_cell_angle_gamma  33.59918
_cell_volume       108.91186
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.74637 0.74637 0.74637 1.00000
  Al3 Al 0.25363 0.25363 0.25363 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.12743 0.12743 0.12743 1.00000
  Ru2 Ru 0.62308 0.62308 0.62308 1.00000
  Ru3 Ru 0.87257 0.87257 0.87257 1.00000
  Ru4 Ru 0.37692 0.37692 0.37692 1.00000

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