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Rb2PuH4(BrO)4

Alexandria ALEX

Alex-ID: agm006302151 · 空间群: P-1 (#2)

基础信息

化学式
Rb2PuH4(BrO)4
Alex-ID
agm006302151
元素数
5
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
346.97
ų
晶胞参数 a
7.1200
Å
晶胞参数 b
7.2626
Å
晶胞参数 c
7.8294
Å
α 角
92.80
°
β 角
98.66
°
γ 角
118.89
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2PuH4(BrO)4
Rb
2.00 · 13.3%
Pu
1.00 · 6.7%
H
4.00 · 26.7%
Br
4.00 · 26.7%
O
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0242
eV/atom
形成能
-1.7284
eV/atom
校正后总能量
-81.6757
eV
原始总能量
-78.8665
eV

电子结构

间接带隙
0.0451
eV
直接带隙
0.0525
eV
费米能级态密度
6.1479
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C4D4E4_7_spg2

分解产物

RbBr3 PuO2 RbBr H2O

计算时间

2025-02-07 05:59:59

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: agm006302151).

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 agm006302151
data_agm006302151
_cell_length_a     7.11997
_cell_length_b     7.26262
_cell_length_c     7.82941
_cell_angle_alpha  92.80121
_cell_angle_beta   98.65712
_cell_angle_gamma  118.88705
_cell_volume       346.96817
_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
  Rb1 Rb 0.07999 0.22944 0.24815 1.00000
  Rb2 Rb 0.92001 0.77056 0.75185 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  H1 H 0.62563 0.77041 0.08359 1.00000
  H2 H 0.37437 0.22959 0.91641 1.00000
  H3 H 0.77069 0.67595 0.15371 1.00000
  H4 H 0.22931 0.32405 0.84629 1.00000
  Br1 Br 0.69325 0.22463 0.84021 1.00000
  Br2 Br 0.30675 0.77537 0.15979 1.00000
  Br3 Br 0.32643 0.61968 0.64801 1.00000
  Br4 Br 0.67357 0.38032 0.35199 1.00000
  O1 O 0.76875 0.78175 0.08176 1.00000
  O2 O 0.23125 0.21825 0.91824 1.00000
  O3 O 0.25777 0.01395 0.50934 1.00000
  O4 O 0.74223 0.98605 0.49066 1.00000
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