O2

Alexandria ALEX

Alex-ID: agm005278091 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

Alex-ID

agm005278091

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

200.59

Å³

晶胞参数 a

4.4872

晶胞参数 b

5.2622

晶胞参数 c

8.4954

α 角

90.24

β 角

90.20

γ 角

90.06

组成

元素组成（原子分数）

组成信息

化学式

12.00 · 100.0%

能量与稳定性

凸包上方能量

0.4375

eV/atom

形成能

0.4375

eV/atom

校正后总能量

-54.2486

原始总能量

-54.2486

电子结构

间接带隙

1.2354

直接带隙

1.2649

费米能级态密度

-0.0090

总磁矩

0.0000

μB

其他信息

原型 ID

A_344_spg1

分解产物

计算时间

2023-05-05 07:25:49.281819

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: agm005278091).

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 agm005278091
data_agm005278091
_cell_length_a     4.48719
_cell_length_b     5.26216
_cell_length_c     8.49539
_cell_angle_alpha  90.23603
_cell_angle_beta   90.19514
_cell_angle_gamma  90.06236
_cell_volume       200.59286
_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
  O1 O 0.45304 0.76651 0.51995 1.00000
  O2 O 0.54669 0.23476 0.02020 1.00000
  O3 O 0.20920 0.08252 0.27875 1.00000
  O4 O 0.79233 0.91688 0.77957 1.00000
  O5 O 0.29061 0.58250 0.97121 1.00000
  O6 O 0.70814 0.41784 0.47122 1.00000
  O7 O 0.04722 0.26490 0.72932 1.00000
  O8 O 0.95273 0.73386 0.22978 1.00000
  O9 O 0.04575 0.02551 0.76081 1.00000
  O10 O 0.95522 0.97386 0.26074 1.00000
  O11 O 0.45462 0.52648 0.48903 1.00000
  O12 O 0.54447 0.47438 0.98941 1.00000

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