U2B9O22

Alexandria ALEX

Alex-ID: agm005273293 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

U2B9O22

Alex-ID

agm005273293

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

395.34

Å³

晶胞参数 a

6.4914

晶胞参数 b

6.5648

晶胞参数 c

11.1962

α 角

95.48

β 角

101.47

γ 角

119.73

组成

元素组成（原子分数）

组成信息

化学式

U2B9O22

2.00 · 6.1%

9.00 · 27.3%

22.00 · 66.7%

能量与稳定性

凸包上方能量

0.0548

eV/atom

形成能

-2.7348

eV/atom

校正后总能量

-282.0038

原始总能量

-266.5534

电子结构

间接带隙

0.4336

直接带隙

0.4532

费米能级态密度

0.2684

总磁矩

3.0732

μB

其他信息

原型 ID

A2B9C22_1_spg1

分解产物

UO3 B2O3 O2

计算时间

2024-11-11 18:44:17

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: agm005273293).

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 agm005273293
data_agm005273293
_cell_length_a     6.49138
_cell_length_b     6.56481
_cell_length_c     11.19622
_cell_angle_alpha  95.48205
_cell_angle_beta   101.46936
_cell_angle_gamma  119.73050
_cell_volume       395.33745
_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 0.84562 0.71771 0.71915 1.00000
  U2 U 0.14980 0.28497 0.28145 1.00000
  B1 B 0.38231 0.83117 0.77269 1.00000
  B2 B 0.61795 0.16885 0.23163 1.00000
  B3 B 0.17211 0.37948 0.73013 1.00000
  B4 B 0.82003 0.61705 0.27784 1.00000
  B5 B 0.47005 0.23122 0.78089 1.00000
  B6 B 0.52706 0.76295 0.21413 1.00000
  B7 B 0.70118 0.09414 0.66834 1.00000
  B8 B 0.28341 0.89318 0.31958 1.00000
  B9 B 0.48819 0.90806 0.02584 1.00000
  O1 O 0.16197 0.58470 0.73535 1.00000
  O2 O 0.83536 0.41538 0.27590 1.00000
  O3 O 0.51207 0.90689 0.90540 1.00000
  O4 O 0.51382 0.10852 0.09427 1.00000
  O5 O 0.62194 0.05535 0.51960 1.00000
  O6 O 0.37463 0.93100 0.47366 1.00000
  O7 O 0.40083 0.40558 0.75929 1.00000
  O8 O 0.59249 0.59163 0.25449 1.00000
  O9 O 0.66545 0.28410 0.71561 1.00000
  O10 O 0.31032 0.70570 0.26514 1.00000
  O11 O 0.56341 0.86763 0.70215 1.00000
  O12 O 0.42134 0.12504 0.29198 1.00000
  O13 O 0.62403 0.29064 0.91272 1.00000
  O14 O 0.45548 0.71829 0.07735 1.00000
  O15 O 0.92613 0.78988 0.88575 1.00000
  O16 O 0.05726 0.19775 0.11475 1.00000
  O17 O 0.77799 0.64615 0.55259 1.00000
  O18 O 0.23448 0.36697 0.44932 1.00000
  O19 O 0.95755 0.15476 0.69729 1.00000
  O20 O 0.03339 0.84175 0.30308 1.00000
  O21 O 0.27527 0.98056 0.74180 1.00000
  O22 O 0.72007 0.01894 0.26785 1.00000

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