U(IO4)2

Alexandria ALEX

Alex-ID: agm005994927 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

U(IO4)2

Alex-ID

agm005994927

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

195.90

Å³

晶胞参数 a

5.0800

晶胞参数 b

7.4554

晶胞参数 c

6.1395

α 角

121.65

β 角

90.26

γ 角

96.88

组成

元素组成（原子分数）

组成信息

化学式

U(IO4)2

1.00 · 9.1%

2.00 · 18.2%

8.00 · 72.7%

能量与稳定性

凸包上方能量

0.0260

eV/atom

形成能

-1.7867

eV/atom

校正后总能量

-73.7081

原始总能量

-68.0897

电子结构

间接带隙

2.0470

直接带隙

2.0952

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_1500_spg12

分解产物

U(IO4)2

计算时间

2023-10-20 14:13:30

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: agm005994927).

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 agm005994927
data_agm005994927
_cell_length_a     5.08003
_cell_length_b     7.45541
_cell_length_c     6.13954
_cell_angle_alpha  121.64860
_cell_angle_beta   90.26050
_cell_angle_gamma  96.87574
_cell_volume       195.89741
_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 0.00000 0.00000 0.99999 1.00000
  I1 I 0.28671 0.34161 0.72661 1.00000
  I2 I 0.71329 0.65839 0.27337 1.00000
  O1 O 0.35442 0.57797 0.21707 1.00000
  O2 O 0.64558 0.42203 0.78291 1.00000
  O3 O 0.74833 0.88724 0.22901 1.00000
  O4 O 0.27325 0.18494 0.37251 1.00000
  O5 O 0.17609 0.77071 0.88073 1.00000
  O6 O 0.25167 0.11276 0.77097 1.00000
  O7 O 0.72675 0.81506 0.62747 1.00000
  O8 O 0.82391 0.22929 0.11925 1.00000

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