CsNp(SeO4)2

Alexandria ALEX

Alex-ID: agm058955409 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsNp(SeO4)2

Alex-ID

agm058955409

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

279.33

Å³

晶胞参数 a

5.2355

晶胞参数 b

6.5539

晶胞参数 c

8.5887

α 角

106.37

β 角

85.74

γ 角

98.73

组成

元素组成（原子分数）

组成信息

化学式

CsNp(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

-2.0936

eV/atom

校正后总能量

-85.5671

原始总能量

-79.9488

电子结构

间接带隙

1.0031

直接带隙

1.0037

费米能级态密度

-0.0676

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_1677_spg2

分解产物

CsNp(SeO4)2

计算时间

2025-01-29 04:01:17

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: agm058955409).

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

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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 agm058955409
data_agm058955409
_cell_length_a     5.23553
_cell_length_b     6.55389
_cell_length_c     8.58874
_cell_angle_alpha  106.37400
_cell_angle_beta   85.73812
_cell_angle_gamma  98.72608
_cell_volume       279.32564
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.53767 0.34436 0.26278 1.00000
  Se2 Se 0.46233 0.65564 0.73722 1.00000
  O1 O 0.17483 0.15742 0.87499 1.00000
  O2 O 0.76268 0.25467 0.10252 1.00000
  O3 O 0.73769 0.85224 0.80039 1.00000
  O4 O 0.82517 0.84258 0.12501 1.00000
  O5 O 0.23732 0.74533 0.89748 1.00000
  O6 O 0.26231 0.14776 0.19961 1.00000
  O7 O 0.62804 0.27598 0.42023 1.00000
  O8 O 0.37196 0.72402 0.57977 1.00000

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