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Al2O3

Alexandria ALEX

Alex-ID: agm005506050 · 空间群: P2/m (#10)

基础信息

化学式
Al2O3
Alex-ID
agm005506050
元素数
2
位点数
10
空间群
P2/m (#10)
晶系
monoclinic
体积
129.57
ų
晶胞参数 a
2.8568
Å
晶胞参数 b
4.9606
Å
晶胞参数 c
9.2548
Å
α 角
81.10
°
β 角
89.94
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Al2O3
Al
4.00 · 40.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.6563
eV/atom
形成能
-2.7728
eV/atom
校正后总能量
-72.4593
eV
原始总能量
-68.2456
eV

电子结构

间接带隙
1.3795
eV
直接带隙
1.8957
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_668_spg2

分解产物

Al2O3

计算时间

2023-03-20 11:53:49.157835

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: agm005506050).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005506050
data_agm005506050
_cell_length_a     2.85681
_cell_length_b     4.96057
_cell_length_c     9.25479
_cell_angle_alpha  81.09677
_cell_angle_beta   89.94329
_cell_angle_gamma  89.98729
_cell_volume       129.57293
_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
  Al1 Al 0.50066 0.91622 0.63944 1.00000
  Al2 Al 0.99980 0.62555 0.18631 1.00000
  Al3 Al 0.49934 0.08378 0.36056 1.00000
  Al4 Al 0.00020 0.37445 0.81369 1.00000
  O1 O 0.50007 0.60555 0.04971 1.00000
  O2 O 0.49952 0.80045 0.25782 1.00000
  O3 O 0.00049 0.71294 0.70986 1.00000
  O4 O 0.50048 0.19955 0.74218 1.00000
  O5 O 0.99951 0.28706 0.29014 1.00000
  O6 O 0.49993 0.39445 0.95029 1.00000
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