U(SeO3)3

Alexandria ALEX

Alex-ID: agm005995850 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

U(SeO3)3

Alex-ID

agm005995850

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

494.34

Å³

晶胞参数 a

6.2051

晶胞参数 b

8.4801

晶胞参数 c

10.7370

α 角

93.58

β 角

73.20

γ 角

68.54

组成

元素组成（原子分数）

组成信息

化学式

U(SeO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0166

eV/atom

形成能

-1.9122

eV/atom

校正后总能量

-182.4857

原始总能量

-169.8445

电子结构

间接带隙

2.0893

直接带隙

2.0895

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_399_spg9

分解产物

USe2O7 SeO2

计算时间

2023-08-10 11:00:00.445975

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: agm005995850).

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 agm005995850
data_agm005995850
_cell_length_a     6.20511
_cell_length_b     8.48008
_cell_length_c     10.73703
_cell_angle_alpha  93.57662
_cell_angle_beta   73.20440
_cell_angle_gamma  68.53926
_cell_volume       494.33865
_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
  U1 U 0.01612 0.49301 0.98549 1.00000
  U2 U 0.50538 0.99301 0.48549 1.00000
  Se1 Se 0.76511 0.61065 0.66438 1.00000
  Se2 Se 0.95986 0.11065 0.16438 1.00000
  Se3 Se 0.97780 0.93392 0.88512 1.00000
  Se4 Se 0.20315 0.43392 0.38512 1.00000
  Se5 Se 0.68647 0.25233 0.72719 1.00000
  Se6 Se 0.33401 0.75233 0.22719 1.00000
  O1 O 0.37916 0.22789 0.39011 1.00000
  O2 O 0.00284 0.72789 0.89011 1.00000
  O3 O 0.41152 0.36933 0.84573 1.00000
  O4 O 0.37343 0.86933 0.34573 1.00000
  O5 O 0.20531 0.06396 0.61299 1.00000
  O6 O 0.11774 0.56396 0.11299 1.00000
  O7 O 0.61723 0.64793 0.11295 1.00000
  O8 O 0.62188 0.14793 0.61295 1.00000
  O9 O 0.81030 0.91871 0.35966 1.00000
  O10 O 0.91134 0.41871 0.85966 1.00000
  O11 O 0.63572 0.75154 0.57481 1.00000
  O12 O 0.03793 0.25154 0.07481 1.00000
  O13 O 0.41543 0.51525 0.33406 1.00000
  O14 O 0.73526 0.01525 0.83406 1.00000
  O15 O 0.69019 0.44210 0.61683 1.00000
  O16 O 0.25089 0.94210 0.11683 1.00000
  O17 O 0.81339 0.03089 0.06852 1.00000
  O18 O 0.08720 0.53089 0.56852 1.00000

获取直接链接