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Al5Rh6

Alexandria ALEX

Alex-ID: agm005508591 · 空间群: P-1 (#2)

基础信息

化学式
Al5Rh6
Alex-ID
agm005508591
元素数
2
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
155.82
ų
晶胞参数 a
4.7642
Å
晶胞参数 b
6.1675
Å
晶胞参数 c
5.8842
Å
α 角
70.91
°
β 角
75.38
°
γ 角
94.13
°

组成

元素组成(原子分数)
组成信息
化学式
Al5Rh6
Al
5.00 · 45.5%
Rh
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.2928
eV/atom
形成能
-0.6976
eV/atom
校正后总能量
-70.5102
eV
原始总能量
-70.5102
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
6.0829
总磁矩
0.0000
μB

其他信息

原型 ID

A5B6_3_spg1

分解产物

AlRh7 AlRh

计算时间

2023-03-15 10:32:24.925757

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: agm005508591).

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 agm005508591
data_agm005508591
_cell_length_a     4.76418
_cell_length_b     6.16746
_cell_length_c     5.88421
_cell_angle_alpha  70.91412
_cell_angle_beta   75.37779
_cell_angle_gamma  94.13266
_cell_volume       155.82284
_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 0.00403 0.98249 0.99746 1.00000
  Al2 Al 0.44270 0.05407 0.19249 1.00000
  Al3 Al 0.36364 0.27273 0.54545 1.00000
  Al4 Al 0.28457 0.49138 0.89842 1.00000
  Al5 Al 0.72324 0.56296 0.09345 1.00000
  Rh1 Rh 0.88948 0.18266 0.31141 1.00000
  Rh2 Rh 0.83779 0.36279 0.77950 1.00000
  Rh3 Rh 0.17869 0.61091 0.27772 1.00000
  Rh4 Rh 0.64165 0.71226 0.46052 1.00000
  Rh5 Rh 0.08563 0.83319 0.63039 1.00000
  Rh6 Rh 0.54859 0.93455 0.81318 1.00000
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