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Pu6AsP5

Alexandria ALEX

Alex-ID: agm003677544 · 空间群: C2/m (#12)

基础信息

化学式
Pu6AsP5
Alex-ID
agm003677544
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
276.67
ų
晶胞参数 a
6.9706
Å
晶胞参数 b
6.9718
Å
晶胞参数 c
6.9729
Å
α 角
60.01
°
β 角
80.40
°
γ 角
70.51
°

组成

元素组成(原子分数)
组成信息
化学式
Pu6AsP5
Pu
6.00 · 50.0%
As
1.00 · 8.3%
P
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0040
eV/atom
形成能
-1.1226
eV/atom
校正后总能量
-131.1620
eV
原始总能量
-131.1620
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
52.9468
总磁矩
29.8611
μB

其他信息

原型 ID

AB5C6_30_spg12

分解产物

PuAs PuP

计算时间

2022-04-10 01:58:32.544048

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: agm003677544).

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 agm003677544
data_agm003677544
_cell_length_a     6.97065
_cell_length_b     6.97184
_cell_length_c     6.97293
_cell_angle_alpha  60.00514
_cell_angle_beta   80.39822
_cell_angle_gamma  70.50950
_cell_volume       276.66937
_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 0.74659 0.08449 0.33929 1.00000
  Pu2 Pu 0.25341 0.57622 0.33929 1.00000
  Pu3 Pu 0.25271 0.25498 0.00000 1.00000
  Pu4 Pu 0.74729 0.74502 1.00000 1.00000
  Pu5 Pu 0.74659 0.42378 0.66071 1.00000
  Pu6 Pu 0.25341 0.91551 0.66071 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.16430 0.67139 1.00000
  P2 P 0.00000 0.33309 0.33381 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.00000 0.66691 0.66619 1.00000
  P5 P 0.50000 0.83570 0.32861 1.00000
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