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Ba2Pu2Pd3

Alexandria ALEX

Alex-ID: agm009087484 · 空间群: R-3m (#166)

基础信息

化学式
Ba2Pu2Pd3
Alex-ID
agm009087484
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
229.75
ų
晶胞参数 a
11.7431
Å
晶胞参数 b
11.7431
Å
晶胞参数 c
11.7431
Å
α 角
23.70
°
β 角
23.70
°
γ 角
23.70
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Pu2Pd3
Ba
2.00 · 28.6%
Pu
2.00 · 28.6%
Pd
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0614
eV/atom
形成能
-0.3617
eV/atom
校正后总能量
-50.6200
eV
原始总能量
-50.6200
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0123
eV
费米能级态密度
24.0935
总磁矩
11.5352
μB

其他信息

原型 ID

A2B2C3_43_spg166

分解产物

PuPd Pu BaPd

计算时间

2024-10-01 20:28:07.148755

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: agm009087484).

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 agm009087484
data_agm009087484
_cell_length_a     11.74314
_cell_length_b     11.74314
_cell_length_c     11.74314
_cell_angle_alpha  23.69673
_cell_angle_beta   23.69673
_cell_angle_gamma  23.69673
_cell_volume       229.74888
_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 0.88889 0.88889 0.88889 1.00000
  Ba2 Ba 0.11111 0.11111 0.11111 1.00000
  Pu1 Pu 0.63565 0.63565 0.63565 1.00000
  Pu2 Pu 0.36435 0.36435 0.36435 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.72540 0.72540 0.72540 1.00000
  Pd3 Pd 0.27460 0.27460 0.27460 1.00000
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