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Ac2Al12Rh7

Alexandria ALEX

Alex-ID: agm005670943 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Ac2Al12Rh7
Alex-ID
agm005670943
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
358.83
ų
晶胞参数 a
4.1386
Å
晶胞参数 b
10.0058
Å
晶胞参数 c
10.0058
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Al12Rh7
Ac
2.00 · 9.5%
Al
12.00 · 57.1%
Rh
7.00 · 33.3%

能量与稳定性

凸包上方能量
0.0261
eV/atom
形成能
-0.8425
eV/atom
校正后总能量
-122.3165
eV
原始总能量
-122.3165
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
4.0900
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7C12_14_spg174

分解产物

AcAl5Rh2 AcAl2Rh AlRh

计算时间

2023-06-21 05:26:44.216156

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: agm005670943).

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 agm005670943
data_agm005670943
_cell_length_a     4.13861
_cell_length_b     10.00584
_cell_length_c     10.00584
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.83304
_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
  Ac1 Ac 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.00000 0.66667 0.33333 1.00000
  Al1 Al 0.50000 0.93787 0.61471 1.00000
  Al2 Al 0.50000 0.67685 0.06213 1.00000
  Al3 Al 0.50000 0.38529 0.32315 1.00000
  Al4 Al 0.50000 0.25365 0.77582 1.00000
  Al5 Al 0.50000 0.52217 0.74635 1.00000
  Al6 Al 0.50000 0.22418 0.47783 1.00000
  Al7 Al 0.00000 0.05144 0.50669 1.00000
  Al8 Al 0.00000 0.45525 0.94856 1.00000
  Al9 Al 0.00000 0.49331 0.54475 1.00000
  Al10 Al 0.00000 0.83148 0.72110 1.00000
  Al11 Al 0.00000 0.88961 0.16852 1.00000
  Al12 Al 0.00000 0.27890 0.11039 1.00000
  Rh1 Rh 0.00000 0.33333 0.66667 1.00000
  Rh2 Rh 0.00000 0.12620 0.80601 1.00000
  Rh3 Rh 0.00000 0.67981 0.87380 1.00000
  Rh4 Rh 0.00000 0.19399 0.32019 1.00000
  Rh5 Rh 0.50000 0.66806 0.60214 1.00000
  Rh6 Rh 0.50000 0.93409 0.33194 1.00000
  Rh7 Rh 0.50000 0.39786 0.06591 1.00000
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