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Ba3Al2Rh7

Alexandria ALEX

Alex-ID: agm024447761 · 空间群: R-3m (#166)

基础信息

化学式
Ba3Al2Rh7
Alex-ID
agm024447761
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
236.84
ų
晶胞参数 a
5.7268
Å
晶胞参数 b
5.7268
Å
晶胞参数 c
8.9657
Å
α 角
71.41
°
β 角
108.59
°
γ 角
119.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3Al2Rh7
Ba
3.00 · 25.0%
Al
2.00 · 16.7%
Rh
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.0421
eV/atom
形成能
-0.4117
eV/atom
校正后总能量
-69.6604
eV
原始总能量
-69.6604
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
6.4362
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

AlRh7 AlRh BaRh

计算时间

2025-05-15 09:28:38

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: agm024447761).

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 agm024447761
data_agm024447761
_cell_length_a     5.72679
_cell_length_b     5.72679
_cell_length_c     8.96566
_cell_angle_alpha  71.41023
_cell_angle_beta   108.58977
_cell_angle_gamma  119.96741
_cell_volume       236.83666
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.14047 0.85953 0.92113 1.00000
  Ba3 Ba 0.85953 0.14047 0.07887 1.00000
  Al1 Al 0.33432 0.66568 0.50258 1.00000
  Al2 Al 0.66568 0.33432 0.49742 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.07973 0.42382 0.73171 1.00000
  Rh3 Rh 0.57618 0.92027 0.73171 1.00000
  Rh4 Rh 0.57635 0.42365 0.73202 1.00000
  Rh5 Rh 0.92027 0.57618 0.26829 1.00000
  Rh6 Rh 0.42365 0.57635 0.26798 1.00000
  Rh7 Rh 0.42382 0.07973 0.26829 1.00000
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