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AlSiIr

Alexandria ALEX

Alex-ID: agm005677340 · 空间群: Amm2 (#38)

基础信息

化学式
AlSiIr
Alex-ID
agm005677340
元素数
3
位点数
18
空间群
Amm2 (#38)
晶系
orthorhombic
体积
265.75
ų
晶胞参数 a
6.9647
Å
晶胞参数 b
7.3437
Å
晶胞参数 c
7.3437
Å
α 角
57.21
°
β 角
61.69
°
γ 角
61.69
°

组成

元素组成(原子分数)
组成信息
化学式
AlSiIr
Al
6.00 · 33.3%
Si
6.00 · 33.3%
Ir
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0472
eV/atom
形成能
-0.6322
eV/atom
校正后总能量
-119.5563
eV
原始总能量
-119.5562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
6.1785
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7266_spg189

分解产物

Si5Ir3 Al6Ir5 Al21Ir8

计算时间

2023-06-16 21:09:11.670174

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: agm005677340).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005677340
data_agm005677340
_cell_length_a     6.96472
_cell_length_b     7.34375
_cell_length_c     7.34375
_cell_angle_alpha  57.21415
_cell_angle_beta   61.69314
_cell_angle_gamma  61.69315
_cell_volume       265.75198
_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 0.14369 0.05088 0.55088 1.00000
  Al2 Al 0.74544 0.94912 0.44912 1.00000
  Al3 Al 0.38977 0.74925 0.24924 1.00000
  Al4 Al 0.38826 0.25076 0.75075 1.00000
  Al5 Al 0.74502 0.44951 0.94951 1.00000
  Al6 Al 0.14404 0.55049 0.05049 1.00000
  Si1 Si 0.99704 1.00000 1.00000 1.00000
  Si2 Si 0.99704 0.50000 0.50000 1.00000
  Si3 Si 0.76323 0.35714 0.35787 1.00000
  Si4 Si 0.47824 0.64286 0.64213 1.00000
  Si5 Si 0.47824 0.14213 0.14286 1.00000
  Si6 Si 0.76323 0.85787 0.85714 1.00000
  Ir1 Ir 0.75201 0.25023 0.75023 1.00000
  Ir2 Ir 0.75247 0.74977 0.24977 1.00000
  Ir3 Ir 0.10599 0.14864 0.15032 1.00000
  Ir4 Ir 0.40494 0.85136 0.84968 1.00000
  Ir5 Ir 0.40494 0.34968 0.35136 1.00000
  Ir6 Ir 0.10599 0.65032 0.64864 1.00000
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