Al4SnH8Ru

Alexandria ALEX

Alex-ID: agm006999575 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Al4SnH8Ru

Alex-ID

agm006999575

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

154.01

Å³

晶胞参数 a

5.3250

晶胞参数 b

4.6731

晶胞参数 c

6.7919

α 角

105.01

β 角

89.64

γ 角

108.77

组成

元素组成（原子分数）

组成信息

化学式

Al4SnH8Ru

4.00 · 28.6%

1.00 · 7.1%

8.00 · 57.1%

1.00 · 7.1%

能量与稳定性

凸包上方能量

0.2129

eV/atom

形成能

-0.0170

eV/atom

校正后总能量

-54.4170

原始总能量

-54.4169

电子结构

间接带隙

0.0000

直接带隙

0.1714

费米能级态密度

1.6309

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D8_632_spg1

分解产物

AlH3 SnH2 Al2Ru

计算时间

2024-10-15 10:56:08.079247

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: agm006999575).

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 agm006999575
data_agm006999575
_cell_length_a     5.32504
_cell_length_b     4.67313
_cell_length_c     6.79188
_cell_angle_alpha  105.01308
_cell_angle_beta   89.63902
_cell_angle_gamma  108.76875
_cell_volume       154.01431
_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 0.24602 0.36342 0.37380 1.00000
  Al2 Al 0.93491 0.43525 0.81397 1.00000
  Al3 Al 0.57903 0.01566 0.46941 1.00000
  Al4 Al 0.48857 0.97523 0.83569 1.00000
  Sn1 Sn 0.01236 0.84246 0.53663 1.00000
  H1 H 0.34339 0.09030 0.09010 1.00000
  H2 H 0.97591 0.74164 0.09864 1.00000
  H3 H 0.70738 0.82236 0.95179 1.00000
  H4 H 0.46022 0.64191 0.63210 1.00000
  H5 H 0.45730 0.66763 0.28090 1.00000
  H6 H 0.21770 0.35670 0.91439 1.00000
  H7 H 0.96094 0.25292 0.18245 1.00000
  H8 H 0.57133 0.27586 0.34458 1.00000
  Ru1 Ru 0.04494 0.01866 0.97554 1.00000

获取直接链接