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Ac3Pu2Rh7

Alexandria ALEX

Alex-ID: agm101482153 · 空间群: R-3m (#166)

基础信息

化学式
Ac3Pu2Rh7
Alex-ID
agm101482153
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
256.93
ų
晶胞参数 a
9.3414
Å
晶胞参数 b
9.3414
Å
晶胞参数 c
9.3414
Å
α 角
36.40
°
β 角
36.40
°
γ 角
36.40
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Pu2Rh7
Ac
3.00 · 25.0%
Pu
2.00 · 16.7%
Rh
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1547
eV/atom
形成能
-0.4522
eV/atom
校正后总能量
-97.8762
eV
原始总能量
-97.8762
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
20.6783
总磁矩
8.9903
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

PuRh2 AcRh

计算时间

2025-05-17 10:45:38

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: agm101482153).

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 agm101482153
data_agm101482153
_cell_length_a     9.34142
_cell_length_b     9.34142
_cell_length_c     9.34142
_cell_angle_alpha  36.40028
_cell_angle_beta   36.40028
_cell_angle_gamma  36.40028
_cell_volume       256.93238
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.85844 0.85844 0.85844 1.00000
  Ac3 Ac 0.14156 0.14156 0.14156 1.00000
  Pu1 Pu 0.67171 0.67171 0.67171 1.00000
  Pu2 Pu 0.32829 0.32829 0.32829 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.42234 0.42234 0.90738 1.00000
  Rh3 Rh 0.90738 0.42234 0.42234 1.00000
  Rh4 Rh 0.42234 0.90738 0.42234 1.00000
  Rh5 Rh 0.57766 0.57766 0.09262 1.00000
  Rh6 Rh 0.57766 0.09262 0.57766 1.00000
  Rh7 Rh 0.09262 0.57766 0.57766 1.00000
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