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K2RbNpO6

Alexandria ALEX

Alex-ID: agm004940887 · 空间群: R-3 (#148)

基础信息

化学式
K2RbNpO6
Alex-ID
agm004940887
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
207.15
ų
晶胞参数 a
6.9355
Å
晶胞参数 b
6.3800
Å
晶胞参数 c
6.3811
Å
α 角
59.99
°
β 角
62.60
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
K2RbNpO6
K
2.00 · 20.0%
Rb
1.00 · 10.0%
Np
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1801
eV/atom
形成能
-2.2809
eV/atom
校正后总能量
-68.6707
eV
原始总能量
-64.4569
eV

电子结构

间接带隙
0.1701
eV
直接带隙
0.2163
eV
费米能级态密度
3.3224
总磁矩
2.1341
μB

其他信息

原型 ID

ABC2D6_547_spg166

分解产物

RbO4 K3NpO6 K2RbNpO5 K5Np3O12

计算时间

2023-01-15 06:08:03.916692

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: agm004940887).

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 agm004940887
data_agm004940887
_cell_length_a     6.93553
_cell_length_b     6.38000
_cell_length_c     6.38108
_cell_angle_alpha  59.99417
_cell_angle_beta   62.59636
_cell_angle_gamma  89.97801
_cell_volume       207.15111
_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
  K1 K 0.34868 0.78294 0.43423 1.00000
  K2 K 0.65132 0.21706 0.56577 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  O1 O 0.32064 0.72759 0.04638 1.00000
  O2 O 0.67992 0.63305 0.09383 1.00000
  O3 O 0.32042 0.22643 0.40693 1.00000
  O4 O 0.67936 0.27241 0.95362 1.00000
  O5 O 0.32008 0.36695 0.90617 1.00000
  O6 O 0.67958 0.77357 0.59307 1.00000
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