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Rb3NpU2Se9

Alexandria ALEX

Alex-ID: agm044341626 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
Rb3NpU2Se9
Alex-ID
agm044341626
元素数
4
位点数
15
空间群
P-3m1 (#164)
晶系
trigonal
体积
490.87
ų
晶胞参数 a
7.7335
Å
晶胞参数 b
7.7335
Å
晶胞参数 c
9.4773
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3NpU2Se9
Rb
3.00 · 20.0%
Np
1.00 · 6.7%
U
2.00 · 13.3%
Se
9.00 · 60.0%

能量与稳定性

凸包上方能量
0.0111
eV/atom
形成能
-1.1397
eV/atom
校正后总能量
-86.9303
eV
原始总能量
-86.9303
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.2596
总磁矩
3.9914
μB

其他信息

原型 ID

AB2C3D9_0_spg164

分解产物

RbUSe3 Rb3(USe3)2 Np2Se5 Rb2USe4

计算时间

2024-09-25 03:58:46.857654

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: agm044341626).

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 agm044341626
data_agm044341626
_cell_length_a     7.73351
_cell_length_b     7.73351
_cell_length_c     9.47729
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       490.87158
_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 0.33333 0.66667 0.66471 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.66667 0.33333 0.33529 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33333 0.66667 0.16727 1.00000
  U2 U 0.66667 0.33333 0.83273 1.00000
  Se1 Se 0.83183 0.16817 0.66867 1.00000
  Se2 Se 0.83183 0.66367 0.66867 1.00000
  Se3 Se 0.33633 0.16817 0.66867 1.00000
  Se4 Se 0.66367 0.83183 0.33133 1.00000
  Se5 Se 0.16817 0.33633 0.33133 1.00000
  Se6 Se 0.16817 0.83183 0.33133 1.00000
  Se7 Se 0.50000 0.00000 0.00000 1.00000
  Se8 Se 0.00000 0.50000 0.00000 1.00000
  Se9 Se 0.50000 0.50000 0.00000 1.00000
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