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AlH3IrRh

Alexandria ALEX

Alex-ID: agm007649599 · 空间群: P-1 (#2)

基础信息

化学式
AlH3IrRh
Alex-ID
agm007649599
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
111.84
ų
晶胞参数 a
2.8062
Å
晶胞参数 b
3.6245
Å
晶胞参数 c
11.7648
Å
α 角
93.10
°
β 角
69.43
°
γ 角
89.85
°

组成

元素组成(原子分数)
组成信息
化学式
AlH3IrRh
Al
2.00 · 16.7%
H
6.00 · 50.0%
Ir
2.00 · 16.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2006
eV/atom
形成能
-0.1877
eV/atom
校正后总能量
-61.6068
eV
原始总能量
-61.6068
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0239
eV
费米能级态密度
2.9547
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_1243_spg2

分解产物

H8Rh3 AlIr7 AlH6Ir AlRh

计算时间

2024-03-05 10:01:25.529908

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: agm007649599).

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 agm007649599
data_agm007649599
_cell_length_a     2.80624
_cell_length_b     3.62453
_cell_length_c     11.76478
_cell_angle_alpha  93.10046
_cell_angle_beta   69.43444
_cell_angle_gamma  89.85077
_cell_volume       111.84321
_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 0.09240 0.01797 0.26923 1.00000
  Al2 Al 0.90760 0.98203 0.73077 1.00000
  H1 H 0.33918 0.24451 0.10578 1.00000
  H2 H 0.66082 0.75549 0.89422 1.00000
  H3 H 0.78816 0.73193 0.47481 1.00000
  H4 H 0.21184 0.26807 0.52519 1.00000
  H5 H 0.38074 0.76209 0.07579 1.00000
  H6 H 0.61926 0.23791 0.92421 1.00000
  Ir1 Ir 0.57694 0.46678 0.61611 1.00000
  Ir2 Ir 0.42306 0.53322 0.38389 1.00000
  Rh1 Rh 0.80886 0.52865 0.12649 1.00000
  Rh2 Rh 0.19114 0.47135 0.87351 1.00000
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