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RbNa2PuBr8

Alexandria ALEX

Alex-ID: agm004907972 · 空间群: P2/m (#10)

基础信息

化学式
RbNa2PuBr8
Alex-ID
agm004907972
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
442.08
ų
晶胞参数 a
7.0979
Å
晶胞参数 b
6.3236
Å
晶胞参数 c
9.8564
Å
α 角
89.86
°
β 角
89.97
°
γ 角
92.16
°

组成

元素组成(原子分数)
组成信息
化学式
RbNa2PuBr8
Rb
1.00 · 8.3%
Na
2.00 · 16.7%
Pu
1.00 · 8.3%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0686
eV/atom
形成能
-1.3120
eV/atom
校正后总能量
-47.0645
eV
原始总能量
-47.0645
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0262
eV
费米能级态密度
9.0921
总磁矩
3.5524
μB

其他信息

原型 ID

ABC2D8_380_spg10

分解产物

Na2PuBr6 Rb2PuBr6 NaBr Br

计算时间

2023-01-01 22:22:54.774144

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: agm004907972).

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 agm004907972
data_agm004907972
_cell_length_a     7.09787
_cell_length_b     6.32359
_cell_length_c     9.85643
_cell_angle_alpha  89.85910
_cell_angle_beta   89.97231
_cell_angle_gamma  92.15669
_cell_volume       442.08130
_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 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.49998 0.49941 0.76487 1.00000
  Na2 Na 0.50002 0.50059 0.23513 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.14745 0.75585 0.20283 1.00000
  Br2 Br 0.67015 0.75194 0.99948 1.00000
  Br3 Br 0.85100 0.24260 0.20222 1.00000
  Br4 Br 0.85255 0.24415 0.79717 1.00000
  Br5 Br 0.32985 0.24806 0.00052 1.00000
  Br6 Br 0.14900 0.75740 0.79778 1.00000
  Br7 Br 0.51715 0.75063 0.49995 1.00000
  Br8 Br 0.48285 0.24937 0.50005 1.00000
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