导航

HEAS Data Platform · 材料科学计算数据库

Re5PdRu3

Alexandria ALEX

Alex-ID: agm072536712 · 空间群: P1 (#1)

基础信息

化学式
Re5PdRu3
Alex-ID
agm072536712
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
131.99
ų
晶胞参数 a
4.7770
Å
晶胞参数 b
4.7465
Å
晶胞参数 c
6.1597
Å
α 角
74.50
°
β 角
83.08
°
γ 角
79.61
°

组成

元素组成(原子分数)
组成信息
化学式
Re5PdRu3
Re
5.00 · 55.6%
Pd
1.00 · 11.1%
Ru
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.1461
eV/atom
形成能
0.0732
eV/atom
校正后总能量
-94.6022
eV
原始总能量
-94.6022
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
8.0150
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1270_spg8

分解产物

RePdRu Re3Pd ReRu

计算时间

2024-09-24 19:11:14.723738

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: agm072536712).

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 agm072536712
data_agm072536712
_cell_length_a     4.77699
_cell_length_b     4.74653
_cell_length_c     6.15975
_cell_angle_alpha  74.49569
_cell_angle_beta   83.08119
_cell_angle_gamma  79.60953
_cell_volume       131.99239
_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
  Re1 Re 0.80248 0.37897 0.34857 1.00000
  Re2 Re 0.14840 0.04706 0.67119 1.00000
  Re3 Re 0.45602 0.71921 0.01965 1.00000
  Re4 Re 0.59029 0.25407 0.78720 1.00000
  Re5 Re 0.90853 0.92594 0.13041 1.00000
  Pd1 Pd 0.02718 0.48614 0.90037 1.00000
  Ru1 Ru 0.36785 0.15323 0.23798 1.00000
  Ru2 Ru 0.68541 0.82599 0.56183 1.00000
  Ru3 Ru 0.25551 0.59744 0.45366 1.00000
获取直接链接