Sr3U5O16

Alexandria ALEX

Alex-ID: agm008414596 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Sr3U5O16

Alex-ID

agm008414596

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

325.18

Å³

晶胞参数 a

7.7758

晶胞参数 b

7.7758

晶胞参数 c

5.3835

α 角

90.00

β 角

90.00

γ 角

92.54

组成

元素组成（原子分数）

组成信息

化学式

Sr3U5O16

3.00 · 12.5%

5.00 · 20.8%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0636

eV/atom

形成能

-3.6555

eV/atom

校正后总能量

-228.5735

原始总能量

-217.3369

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

22.5612

总磁矩

4.0312

μB

其他信息

原型 ID

A3B5C16_1_spg21

分解产物

Sr9U9O34 U2O5 Sr5U5O18

计算时间

2024-05-05 00:24:26.863143

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: agm008414596).

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 agm008414596
data_agm008414596
_cell_length_a     7.77582
_cell_length_b     7.77582
_cell_length_c     5.38351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.54476
_cell_volume       325.18433
_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
  Sr1 Sr 0.74293 0.74293 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Sr3 Sr 0.25707 0.25707 0.00000 1.00000
  U1 U 0.50000 0.00000 0.49978 1.00000
  U2 U 0.23777 0.76223 0.00000 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.76223 0.23777 0.00000 1.00000
  U5 U 0.00000 0.50000 0.50022 1.00000
  O1 O 0.76083 0.00505 0.26189 1.00000
  O2 O 0.47454 0.78032 0.24924 1.00000
  O3 O 0.47515 0.78068 0.74934 1.00000
  O4 O 0.76121 0.00557 0.73873 1.00000
  O5 O 0.23917 0.99495 0.26189 1.00000
  O6 O 0.00557 0.76121 0.26127 1.00000
  O7 O 0.00505 0.76083 0.73811 1.00000
  O8 O 0.23879 0.99443 0.73873 1.00000
  O9 O 0.78068 0.47515 0.25066 1.00000
  O10 O 0.52546 0.21968 0.24924 1.00000
  O11 O 0.52485 0.21932 0.74934 1.00000
  O12 O 0.78032 0.47454 0.75076 1.00000
  O13 O 0.21932 0.52485 0.25066 1.00000
  O14 O 0.99443 0.23879 0.26127 1.00000
  O15 O 0.99495 0.23917 0.73811 1.00000
  O16 O 0.21968 0.52546 0.75076 1.00000

获取直接链接