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PuCu3P2

Alexandria ALEX

Alex-ID: agm005807939 · 空间群: C2/m (#12)

基础信息

化学式
PuCu3P2
Alex-ID
agm005807939
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
180.51
ų
晶胞参数 a
3.8500
Å
晶胞参数 b
7.9150
Å
晶胞参数 c
7.4623
Å
α 角
55.88
°
β 角
75.05
°
γ 角
75.92
°

组成

元素组成(原子分数)
组成信息
化学式
PuCu3P2
Pu
2.00 · 16.7%
Cu
6.00 · 50.0%
P
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0416
eV/atom
形成能
-0.4329
eV/atom
校正后总能量
-80.4574
eV
原始总能量
-80.4574
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
19.6041
总磁矩
10.6434
μB

其他信息

原型 ID

AB2C3_6_spg12

分解产物

Pu(CuP)2 Cu

计算时间

2023-08-24 08:18:22.855838

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: agm005807939).

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 agm005807939
data_agm005807939
_cell_length_a     3.84997
_cell_length_b     7.91501
_cell_length_c     7.46233
_cell_angle_alpha  55.88445
_cell_angle_beta   75.05095
_cell_angle_gamma  75.92410
_cell_volume       180.50670
_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 0.85871 0.05502 0.22756 1.00000
  Pu2 Pu 0.14129 0.94498 0.77244 1.00000
  Cu1 Cu 0.31205 0.44236 0.93354 1.00000
  Cu2 Cu 0.94627 0.39652 0.71094 1.00000
  Cu3 Cu 0.59741 0.32629 0.47888 1.00000
  Cu4 Cu 0.40259 0.67371 0.52112 1.00000
  Cu5 Cu 0.05373 0.60349 0.28906 1.00000
  Cu6 Cu 0.68795 0.55764 0.06646 1.00000
  P1 P 0.48194 0.18183 0.85429 1.00000
  P2 P 0.51806 0.81817 0.14571 1.00000
  P3 P 0.79714 0.71907 0.68665 1.00000
  P4 P 0.20286 0.28093 0.31335 1.00000
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