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Al4H8IrS

Alexandria ALEX

Alex-ID: agm007018322 · 空间群: Cm (#8)

基础信息

化学式
Al4H8IrS
Alex-ID
agm007018322
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
163.26
ų
晶胞参数 a
4.6735
Å
晶胞参数 b
4.6735
Å
晶胞参数 c
8.0879
Å
α 角
74.75
°
β 角
74.75
°
γ 角
79.62
°

组成

元素组成(原子分数)
组成信息
化学式
Al4H8IrS
Al
4.00 · 28.6%
H
8.00 · 57.1%
Ir
1.00 · 7.1%
S
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.2387
eV/atom
形成能
-0.1634
eV/atom
校正后总能量
-56.1755
eV
原始总能量
-55.5121
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.3316
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4D8_189_spg8

分解产物

AlH3 Al21Ir8 Al2S3 AlH6Ir

计算时间

2024-01-28 10:43:59.520724

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: agm007018322).

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 agm007018322
data_agm007018322
_cell_length_a     4.67350
_cell_length_b     4.67350
_cell_length_c     8.08792
_cell_angle_alpha  74.74832
_cell_angle_beta   74.74832
_cell_angle_gamma  79.62444
_cell_volume       163.25731
_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 0.84860 0.84860 0.54691 1.00000
  Al2 Al 0.41944 0.97449 0.97683 1.00000
  Al3 Al 0.35605 0.35605 0.67919 1.00000
  Al4 Al 0.97449 0.41944 0.97683 1.00000
  H1 H 0.14708 0.59489 0.13213 1.00000
  H2 H 0.94920 0.94920 0.88041 1.00000
  H3 H 0.59489 0.14708 0.13213 1.00000
  H4 H 0.64006 0.64006 0.23149 1.00000
  H5 H 0.95475 0.56081 0.74739 1.00000
  H6 H 0.89772 0.89772 0.30157 1.00000
  H7 H 0.56081 0.95475 0.74739 1.00000
  H8 H 0.59730 0.59730 0.56100 1.00000
  Ir1 Ir 0.87373 0.87373 0.09748 1.00000
  S1 S 0.19364 0.19364 0.48830 1.00000
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