导航

HEAS Data Platform · 材料科学计算数据库

Al(HO)3

Alexandria ALEX

Alex-ID: agm005274450 · 空间群: P-1 (#2)

基础信息

化学式
Al(HO)3
Alex-ID
agm005274450
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
108.03
ų
晶胞参数 a
5.0485
Å
晶胞参数 b
5.0434
Å
晶胞参数 c
5.3397
Å
α 角
100.95
°
β 角
104.81
°
γ 角
118.08
°

组成

元素组成(原子分数)
组成信息
化学式
Al(HO)3
Al
2.00 · 14.3%
H
6.00 · 42.9%
O
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0305
eV/atom
形成能
-2.0968
eV/atom
校正后总能量
-86.0333
eV
原始总能量
-81.8196
eV

电子结构

间接带隙
4.9218
eV
直接带隙
4.9375
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_507_spg2

分解产物

AlHO2 H2O

计算时间

2023-05-06 15:36:54.200181

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: agm005274450).

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 agm005274450
data_agm005274450
_cell_length_a     5.04853
_cell_length_b     5.04341
_cell_length_c     5.33967
_cell_angle_alpha  100.94813
_cell_angle_beta   104.80590
_cell_angle_gamma  118.08111
_cell_volume       108.02921
_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 0.16627 0.32594 0.99852 1.00000
  Al2 Al 0.83373 0.67406 0.00148 1.00000
  H1 H 0.12865 0.60423 0.41205 1.00000
  H2 H 0.87135 0.39577 0.58795 1.00000
  H3 H 0.56591 0.90917 0.20151 1.00000
  H4 H 0.28679 0.16816 0.41663 1.00000
  H5 H 0.71321 0.83184 0.58337 1.00000
  H6 H 0.43409 0.09083 0.79849 1.00000
  O1 O 0.02199 0.52985 0.78090 1.00000
  O2 O 0.23341 0.08782 0.21465 1.00000
  O3 O 0.59226 0.73020 0.21139 1.00000
  O4 O 0.40774 0.26980 0.78861 1.00000
  O5 O 0.76659 0.91218 0.78535 1.00000
  O6 O 0.97801 0.47015 0.21910 1.00000
获取直接链接