Rb2U2O7

Alexandria ALEX

Alex-ID: agm005247388 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb2U2O7

Alex-ID

agm005247388

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

404.47

Å³

晶胞参数 a

6.9724

晶胞参数 b

7.5421

晶胞参数 c

8.1161

α 角

106.04

β 角

88.79

γ 角

99.45

组成

元素组成（原子分数）

组成信息

化学式

Rb2U2O7

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

-3.2995

eV/atom

校正后总能量

-191.0274

原始总能量

-181.1954

电子结构

间接带隙

1.6386

直接带隙

1.7004

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C7_1093_spg2

分解产物

Rb2U2O7

计算时间

2023-05-09 07:47:27.231483

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: agm005247388).

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 agm005247388
data_agm005247388
_cell_length_a     6.97237
_cell_length_b     7.54210
_cell_length_c     8.11611
_cell_angle_alpha  106.04472
_cell_angle_beta   88.78859
_cell_angle_gamma  99.45308
_cell_volume       404.46861
_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 0.24059 0.48847 0.62665 1.00000
  Rb2 Rb 0.26301 0.49566 0.12155 1.00000
  Rb3 Rb 0.75941 0.51153 0.37335 1.00000
  Rb4 Rb 0.73699 0.50434 0.87845 1.00000
  U1 U 0.03049 0.99536 0.23744 1.00000
  U2 U 0.96951 0.00464 0.76256 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  U4 U 0.50000 0.00000 0.50000 1.00000
  O1 O 0.07031 0.25748 0.30918 1.00000
  O2 O 0.19385 0.01255 0.57180 1.00000
  O3 O 0.01265 0.26691 0.82888 1.00000
  O4 O 0.18769 0.01129 0.96403 1.00000
  O5 O 0.55274 0.26518 0.07734 1.00000
  O6 O 0.44726 0.73482 0.92266 1.00000
  O7 O 0.36802 0.98753 0.24787 1.00000
  O8 O 0.55104 0.26549 0.55738 1.00000
  O9 O 0.44896 0.73451 0.44262 1.00000
  O10 O 0.80615 0.98745 0.42820 1.00000
  O11 O 0.63198 0.01247 0.75213 1.00000
  O12 O 0.92969 0.74252 0.69082 1.00000
  O13 O 0.81231 0.98871 0.03597 1.00000
  O14 O 0.98735 0.73309 0.17112 1.00000

获取直接链接