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Al(HO)3

Alexandria ALEX

Alex-ID: agm005288993 · 空间群: P-1 (#2)

基础信息

化学式
Al(HO)3
Alex-ID
agm005288993
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
106.30
ų
晶胞参数 a
5.1170
Å
晶胞参数 b
5.1449
Å
晶胞参数 c
5.1153
Å
α 角
66.37
°
β 角
70.13
°
γ 角
61.21
°

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
0.0341
eV/atom
形成能
-2.0932
eV/atom
校正后总能量
-85.9831
eV
原始总能量
-81.7693
eV

电子结构

间接带隙
5.0949
eV
直接带隙
5.1556
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_508_spg2

分解产物

AlHO2 H2O

计算时间

2023-05-06 15:41:38.954056

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: agm005288993).

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 agm005288993
data_agm005288993
_cell_length_a     5.11701
_cell_length_b     5.14485
_cell_length_c     5.11532
_cell_angle_alpha  66.36549
_cell_angle_beta   70.13277
_cell_angle_gamma  61.20993
_cell_volume       106.29969
_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 0.33121 0.32811 0.00645 1.00000
  Al2 Al 0.66879 0.67189 0.99355 1.00000
  H1 H 0.55238 0.82864 0.42656 1.00000
  H2 H 0.44762 0.17136 0.57344 1.00000
  H3 H 0.20286 0.61915 0.38710 1.00000
  H4 H 0.79714 0.38085 0.61290 1.00000
  H5 H 0.92861 0.12441 0.25278 1.00000
  H6 H 0.07139 0.87559 0.74722 1.00000
  O1 O 0.59032 0.92758 0.21755 1.00000
  O2 O 0.40968 0.07242 0.78245 1.00000
  O3 O 0.34600 0.54245 0.22328 1.00000
  O4 O 0.65400 0.45755 0.77672 1.00000
  O5 O 0.95330 0.30816 0.23388 1.00000
  O6 O 0.04670 0.69184 0.76612 1.00000
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