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Al(H3Ir4)2

Alexandria ALEX

Alex-ID: agm006622073 · 空间群: P-1 (#2)

基础信息

化学式
Al(H3Ir4)2
Alex-ID
agm006622073
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
158.79
ų
晶胞参数 a
4.6188
Å
晶胞参数 b
5.4266
Å
晶胞参数 c
7.0042
Å
α 角
95.09
°
β 角
111.39
°
γ 角
99.94
°

组成

元素组成(原子分数)
组成信息
化学式
Al(H3Ir4)2
Al
1.00 · 6.7%
H
6.00 · 40.0%
Ir
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.2569
eV/atom
形成能
0.1070
eV/atom
校正后总能量
-92.4669
eV
原始总能量
-92.4669
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
10.0367
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_500_spg12

分解产物

AlH6Ir Ir

计算时间

2024-02-28 06:33:10.722049

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: agm006622073).

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 agm006622073
data_agm006622073
_cell_length_a     4.61883
_cell_length_b     5.42664
_cell_length_c     7.00416
_cell_angle_alpha  95.08538
_cell_angle_beta   111.39288
_cell_angle_gamma  99.93933
_cell_volume       158.79358
_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
  H1 H 0.09700 0.36366 0.72828 1.00000
  H2 H 0.17477 0.35010 0.45792 1.00000
  H3 H 0.53634 0.84335 0.12263 1.00000
  H4 H 0.46366 0.15665 0.87737 1.00000
  H5 H 0.82523 0.64990 0.54208 1.00000
  H6 H 0.90300 0.63634 0.27172 1.00000
  Ir1 Ir 0.84585 0.09755 0.33606 1.00000
  Ir2 Ir 0.61476 0.65713 0.71374 1.00000
  Ir3 Ir 0.70184 0.17237 0.66541 1.00000
  Ir4 Ir 0.75967 0.40384 0.05285 1.00000
  Ir5 Ir 0.24033 0.59616 0.94715 1.00000
  Ir6 Ir 0.29816 0.82763 0.33459 1.00000
  Ir7 Ir 0.38524 0.34287 0.28626 1.00000
  Ir8 Ir 0.15415 0.90245 0.66394 1.00000
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