RbNp(SeO4)2

Alexandria ALEX

Alex-ID: agm066293264 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

RbNp(SeO4)2

Alex-ID

agm066293264

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

256.75

Å³

晶胞参数 a

5.1898

晶胞参数 b

6.2260

晶胞参数 c

8.1728

α 角

101.65

β 角

87.56

γ 角

96.85

组成

元素组成（原子分数）

组成信息

化学式

RbNp(SeO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0880

eV/atom

校正后总能量

-85.6108

原始总能量

-79.9925

电子结构

间接带隙

0.9863

直接带隙

0.9863

费米能级态密度

-0.0718

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_0_spg164

分解产物

RbNp(SeO4)2

计算时间

2024-12-20 07:04:10

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: agm066293264).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm066293264
data_agm066293264
_cell_length_a     5.18982
_cell_length_b     6.22600
_cell_length_c     8.17279
_cell_angle_alpha  101.64627
_cell_angle_beta   87.55944
_cell_angle_gamma  96.84647
_cell_volume       256.74987
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.53726 0.35499 0.25363 1.00000
  Se2 Se 0.46274 0.64501 0.74637 1.00000
  O1 O 0.16595 0.16192 0.85929 1.00000
  O2 O 0.74983 0.25843 0.08597 1.00000
  O3 O 0.74005 0.84538 0.79544 1.00000
  O4 O 0.83405 0.83808 0.14071 1.00000
  O5 O 0.25017 0.74157 0.91403 1.00000
  O6 O 0.25995 0.15462 0.20456 1.00000
  O7 O 0.64845 0.28389 0.41990 1.00000
  O8 O 0.35155 0.71611 0.58010 1.00000

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