导航

HEAS Data Platform · 材料科学计算数据库

Al2H8RhAu

Alexandria ALEX

Alex-ID: agm007209364 · 空间群: P-1 (#2)

基础信息

化学式
Al2H8RhAu
Alex-ID
agm007209364
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
111.78
ų
晶胞参数 a
4.1899
Å
晶胞参数 b
4.6344
Å
晶胞参数 c
6.4811
Å
α 角
93.84
°
β 角
105.02
°
γ 角
110.88
°

组成

元素组成(原子分数)
组成信息
化学式
Al2H8RhAu
Al
2.00 · 16.7%
H
8.00 · 66.7%
Rh
1.00 · 8.3%
Au
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2381
eV/atom
形成能
-0.0116
eV/atom
校正后总能量
-44.1773
eV
原始总能量
-44.1773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1282
eV
费米能级态密度
1.6301
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_14_spg1

分解产物

AlH9 H6Au AlRh AlAu

计算时间

2024-01-28 09:28:03.964314

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: agm007209364).

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 agm007209364
data_agm007209364
_cell_length_a     4.18994
_cell_length_b     4.63441
_cell_length_c     6.48105
_cell_angle_alpha  93.83852
_cell_angle_beta   105.01583
_cell_angle_gamma  110.88270
_cell_volume       111.78330
_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 0.42214 0.77068 0.27508 1.00000
  Al2 Al 0.57786 0.22932 0.72492 1.00000
  H1 H 0.59975 0.78506 0.05194 1.00000
  H2 H 0.81902 0.75962 0.43045 1.00000
  H3 H 0.40025 0.21494 0.94806 1.00000
  H4 H 0.95302 0.60424 0.74649 1.00000
  H5 H 0.04698 0.39576 0.25351 1.00000
  H6 H 0.59302 0.19570 0.38616 1.00000
  H7 H 0.40698 0.80430 0.61384 1.00000
  H8 H 0.18098 0.24038 0.56955 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
获取直接链接