Pu4Pa4Ge3

Alexandria ALEX

Alex-ID: agm005693530 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pu4Pa4Ge3

Alex-ID

agm005693530

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

249.03

Å³

晶胞参数 a

5.2651

晶胞参数 b

3.8277

晶胞参数 c

13.8777

α 角

72.37

β 角

99.66

γ 角

110.52

组成

元素组成（原子分数）

组成信息

化学式

Pu4Pa4Ge3

4.00 · 36.4%

3.00 · 27.3%

能量与稳定性

凸包上方能量

0.0600

eV/atom

形成能

-0.2669

eV/atom

校正后总能量

-112.1101

原始总能量

-112.1100

电子结构

间接带隙

0.0000

直接带隙

0.0029

费米能级态密度

20.5596

总磁矩

-23.5678

μB

其他信息

原型 ID

A3B4C4_54_spg12

分解产物

Pa7Ge Pu5Ge3 Pa5Ge4

计算时间

2023-06-30 01:33:19.648246

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: agm005693530).

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 agm005693530
data_agm005693530
_cell_length_a     5.26509
_cell_length_b     3.82766
_cell_length_c     13.87773
_cell_angle_alpha  72.36784
_cell_angle_beta   99.66491
_cell_angle_gamma  110.51829
_cell_volume       249.03156
_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 0.55970 0.38850 0.90577 1.00000
  Pu2 Pu 0.44027 0.61152 0.09423 1.00000
  Pu3 Pu 0.80913 0.45384 0.36595 1.00000
  Pu4 Pu 0.19085 0.54618 0.63405 1.00000
  Pa1 Pa 0.05997 0.72212 0.82285 1.00000
  Pa2 Pa 0.26704 0.15837 0.43888 1.00000
  Pa3 Pa 0.73293 0.84166 0.56112 1.00000
  Pa4 Pa 0.94000 0.27790 0.17715 1.00000
  Ge1 Ge 0.62118 0.11415 0.73258 1.00000
  Ge2 Ge 0.37879 0.88587 0.26742 1.00000
  Ge3 Ge 0.99999 0.00001 0.00000 1.00000

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