Pu5Pa2Ge3

Alexandria ALEX

Alex-ID: agm005604583 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Pu5Pa2Ge3

Alex-ID

agm005604583

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

456.04

Å³

晶胞参数 a

8.2138

晶胞参数 b

8.5270

晶胞参数 c

9.9093

α 角

126.11

β 角

125.42

γ 角

67.44

组成

元素组成（原子分数）

组成信息

化学式

Pu5Pa2Ge3

10.00 · 50.0%

4.00 · 20.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.2073

eV/atom

形成能

-0.1412

eV/atom

校正后总能量

-211.8430

原始总能量

-211.8430

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

52.1978

总磁矩

34.5265

μB

其他信息

原型 ID

A2B3C5_183_spg15

分解产物

Pa7Ge Pu5Ge3 Pu

计算时间

2023-06-24 18:41:10.717430

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: agm005604583).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005604583
data_agm005604583
_cell_length_a     8.21384
_cell_length_b     8.52698
_cell_length_c     9.90929
_cell_angle_alpha  126.10517
_cell_angle_beta   125.41655
_cell_angle_gamma  67.44083
_cell_volume       456.04397
_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 0.27150 0.52150 0.04300 1.00000
  Pu2 Pu 0.72850 0.47850 0.95700 1.00000
  Pu3 Pu 0.01069 0.76069 0.52136 1.00000
  Pu4 Pu 0.51874 0.26878 0.53748 1.00000
  Pu5 Pu 0.98931 0.23931 0.47864 1.00000
  Pu6 Pu 0.48126 0.73122 0.46252 1.00000
  Pu7 Pu 0.92241 0.63335 0.80548 1.00000
  Pu8 Pu 0.07759 0.36665 0.19452 1.00000
  Pu9 Pu 0.38309 0.17213 0.80548 1.00000
  Pu10 Pu 0.61691 0.82787 0.19452 1.00000
  Pa1 Pa 0.74669 0.00694 0.73879 1.00000
  Pa2 Pa 0.25331 0.99306 0.26121 1.00000
  Pa3 Pa 0.49212 0.73187 0.73882 1.00000
  Pa4 Pa 0.50788 0.26813 0.26118 1.00000
  Ge1 Ge 0.21357 0.96358 0.92715 1.00000
  Ge2 Ge 0.78643 0.03642 0.07285 1.00000
  Ge3 Ge 0.70756 0.45983 0.23168 1.00000
  Ge4 Ge 0.29244 0.54017 0.76832 1.00000
  Ge5 Ge 0.02413 0.77184 0.23168 1.00000
  Ge6 Ge 0.97587 0.22816 0.76832 1.00000

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