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SmPuRu

Alexandria ALEX

Alex-ID: agm005651791 · 空间群: P2_1/c (#14)

基础信息

化学式
SmPuRu
Alex-ID
agm005651791
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
306.49
ų
晶胞参数 a
6.7262
Å
晶胞参数 b
6.6302
Å
晶胞参数 c
7.2401
Å
α 角
108.33
°
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
SmPuRu
Sm
4.00 · 33.3%
Pu
4.00 · 33.3%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1484
eV/atom
形成能
-0.1257
eV/atom
校正后总能量
-114.8335
eV
原始总能量
-114.8335
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
22.0562
总磁矩
19.9089
μB

其他信息

原型 ID

ABC_43_spg14

分解产物

Sm2PuRu2 Pu

计算时间

2023-06-18 09:50:14.130649

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: agm005651791).

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 agm005651791
data_agm005651791
_cell_length_a     6.72622
_cell_length_b     6.63021
_cell_length_c     7.24007
_cell_angle_alpha  108.33261
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.49299
_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
  Sm1 Sm 0.15588 0.28621 0.07678 1.00000
  Sm2 Sm 0.34412 0.78621 0.57678 1.00000
  Sm3 Sm 0.84412 0.71379 0.92322 1.00000
  Sm4 Sm 0.65588 0.21379 0.42322 1.00000
  Pu1 Pu 0.66368 0.19217 0.90418 1.00000
  Pu2 Pu 0.33632 0.80783 0.09582 1.00000
  Pu3 Pu 0.16368 0.30783 0.59582 1.00000
  Pu4 Pu 0.83632 0.69217 0.40418 1.00000
  Ru1 Ru 0.54642 0.51093 0.19766 1.00000
  Ru2 Ru 0.45358 0.48907 0.80234 1.00000
  Ru3 Ru 0.95358 0.01093 0.69766 1.00000
  Ru4 Ru 0.04642 0.98907 0.30234 1.00000
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