Pu(Al5Cr)2

Alexandria ALEX

Alex-ID: agm017901068 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Pu(Al5Cr)2

Alex-ID

agm017901068

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

426.76

Å³

晶胞参数 a

6.8733

晶胞参数 b

6.8733

晶胞参数 c

9.1287

α 角

90.00

β 角

90.00

γ 角

98.28

组成

元素组成（原子分数）

组成信息

化学式

Pu(Al5Cr)2

2.00 · 7.7%

20.00 · 76.9%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0229

eV/atom

形成能

-0.1852

eV/atom

校正后总能量

-146.8842

原始总能量

-146.8842

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

23.1190

总磁矩

3.5781

μB

其他信息

原型 ID

AB2C10_51_spg63

分解产物

Al3Cr4 Pu6Al43Cr4 Al3Cr

计算时间

2025-03-24 14:04:47

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: agm017901068).

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 agm017901068
data_agm017901068
_cell_length_a     6.87327
_cell_length_b     6.87327
_cell_length_c     9.12869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.28267
_cell_volume       426.75791
_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 0.87424 0.12576 0.25000 1.00000
  Pu2 Pu 0.12576 0.87424 0.75000 1.00000
  Al1 Al 0.62479 0.37521 0.04306 1.00000
  Al2 Al 0.37521 0.62479 0.95694 1.00000
  Al3 Al 0.37521 0.62479 0.54306 1.00000
  Al4 Al 0.62479 0.37521 0.45694 1.00000
  Al5 Al 0.22721 0.22721 0.00000 1.00000
  Al6 Al 0.77279 0.77279 0.00000 1.00000
  Al7 Al 0.77279 0.77279 0.50000 1.00000
  Al8 Al 0.22721 0.22721 0.50000 1.00000
  Al9 Al 0.84473 0.15527 0.59828 1.00000
  Al10 Al 0.15527 0.84473 0.40172 1.00000
  Al11 Al 0.15527 0.84473 0.09828 1.00000
  Al12 Al 0.84473 0.15527 0.90172 1.00000
  Al13 Al 0.86542 0.59372 0.25000 1.00000
  Al14 Al 0.13458 0.40628 0.75000 1.00000
  Al15 Al 0.40628 0.13458 0.25000 1.00000
  Al16 Al 0.59372 0.86542 0.75000 1.00000
  Al17 Al 0.21882 0.47770 0.25000 1.00000
  Al18 Al 0.78118 0.52230 0.75000 1.00000
  Al19 Al 0.52230 0.78118 0.25000 1.00000
  Al20 Al 0.47770 0.21882 0.75000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Cr4 Cr 0.50000 0.00000 0.00000 1.00000

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