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PuPaBrO6

Alexandria ALEX

Alex-ID: agm005068656 · 空间群: Imma (#74)

基础信息

化学式
PuPaBrO6
Alex-ID
agm005068656
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
379.03
ų
晶胞参数 a
8.0106
Å
晶胞参数 b
8.5888
Å
晶胞参数 c
8.0520
Å
α 角
122.23
°
β 角
119.83
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuPaBrO6
Pu
2.00 · 11.1%
Pa
2.00 · 11.1%
Br
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1017
eV/atom
形成能
-2.8597
eV/atom
校正后总能量
-161.9804
eV
原始总能量
-153.5529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
10.7739
总磁矩
4.0000
μB

其他信息

原型 ID

ABCD6_210_spg74

分解产物

PuPaO6 Br

计算时间

2022-08-09 08:29:06.348157

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: agm005068656).

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 agm005068656
data_agm005068656
_cell_length_a     8.01064
_cell_length_b     8.58884
_cell_length_c     8.05196
_cell_angle_alpha  122.23129
_cell_angle_beta   119.83040
_cell_angle_gamma  90.00000
_cell_volume       379.03311
_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 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.75801 0.50801 0.51601 1.00000
  Br2 Br 0.24199 0.49199 0.48399 1.00000
  O1 O 0.40911 0.65911 0.81821 1.00000
  O2 O 0.81158 0.06158 0.62317 1.00000
  O3 O 0.78815 0.03703 0.22422 1.00000
  O4 O 0.43606 0.68718 0.22422 1.00000
  O5 O 0.43606 0.03703 0.22422 1.00000
  O6 O 0.78815 0.68718 0.22422 1.00000
  O7 O 0.59089 0.34089 0.18179 1.00000
  O8 O 0.18842 0.93842 0.37683 1.00000
  O9 O 0.21185 0.96297 0.77578 1.00000
  O10 O 0.56394 0.31282 0.77578 1.00000
  O11 O 0.56394 0.96297 0.77578 1.00000
  O12 O 0.21185 0.31282 0.77578 1.00000
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