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Pu3As4Pd7

Alexandria ALEX

Alex-ID: agm005703527 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pu3As4Pd7
Alex-ID
agm005703527
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
257.05
ų
晶胞参数 a
4.1321
Å
晶胞参数 b
8.1176
Å
晶胞参数 c
8.4798
Å
α 角
71.76
°
β 角
75.90
°
γ 角
75.26
°

组成

元素组成（原子分数）
组成信息
化学式
Pu3As4Pd7
Pu
3.00 · 21.4%
As
4.00 · 28.6%
Pd
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6889
eV/atom
校正后总能量
-107.5887
eV
原始总能量
-107.5887
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
42.5526
总磁矩
15.0337
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Pu3As4Pd7

计算时间

2023-06-29 16:42:33.887889

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: agm005703527).

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 agm005703527
data_agm005703527
_cell_length_a     4.13211
_cell_length_b     8.11761
_cell_length_c     8.47978
_cell_angle_alpha  71.75743
_cell_angle_beta   75.89823
_cell_angle_gamma  75.25514
_cell_volume       257.04763
_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
  Pu1 Pu 0.31810 0.18551 0.17828 1.00000
  Pu2 Pu 0.68190 0.81449 0.82172 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  As1 As 0.65725 0.43300 0.25250 1.00000
  As2 As 0.34275 0.56700 0.74750 1.00000
  As3 As 0.89489 0.88853 0.32169 1.00000
  As4 As 0.10511 0.11147 0.67831 1.00000
  Pd1 Pd 0.30923 0.86276 0.51878 1.00000
  Pd2 Pd 0.48552 0.22886 0.80011 1.00000
  Pd3 Pd 0.83300 0.40263 0.93138 1.00000
  Pd4 Pd 0.69077 0.13724 0.48122 1.00000
  Pd5 Pd 0.16700 0.59737 0.06862 1.00000
  Pd6 Pd 0.00000 0.00000 0.00000 1.00000
  Pd7 Pd 0.51448 0.77114 0.19989 1.00000
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