Al(HO)3

Alexandria ALEX

Alex-ID: agm005264543 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Al(HO)3

Alex-ID

agm005264543

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

212.67

Å³

晶胞参数 a

5.0129

晶胞参数 b

6.6816

晶胞参数 c

6.7307

α 角

83.38

β 角

76.83

γ 角

76.13

组成

元素组成（原子分数）

组成信息

化学式

Al(HO)3

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

-2.1020

eV/atom

校正后总能量

-172.2138

原始总能量

-163.7863

电子结构

间接带隙

5.0543

直接带隙

5.0543

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_2245_spg1

分解产物

AlHO2 H2O

计算时间

2023-05-11 07:11:05.938419

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: agm005264543).

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 agm005264543
data_agm005264543
_cell_length_a     5.01288
_cell_length_b     6.68164
_cell_length_c     6.73071
_cell_angle_alpha  83.38208
_cell_angle_beta   76.83368
_cell_angle_gamma  76.12990
_cell_volume       212.67435
_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 0.54948 0.16645 0.82923 1.00000
  Al2 Al 0.44715 0.84621 0.15903 1.00000
  Al3 Al 0.04754 0.33890 0.65759 1.00000
  Al4 Al 0.95001 0.67054 0.33876 1.00000
  H1 H 0.43355 0.04006 0.54959 1.00000
  H2 H 0.74430 0.05113 0.26311 1.00000
  H3 H 0.56652 0.49398 0.30915 1.00000
  H4 H 0.44087 0.51287 0.68938 1.00000
  H5 H 0.23796 0.30917 0.27815 1.00000
  H6 H 0.75528 0.70607 0.71794 1.00000
  H7 H 0.89733 0.85263 0.93534 1.00000
  H8 H 0.10551 0.16498 0.04974 1.00000
  H9 H 0.91750 0.06630 0.51885 1.00000
  H10 H 0.23781 0.81378 0.53729 1.00000
  H11 H 0.23926 0.61923 0.97693 1.00000
  H12 H 0.75413 0.39809 0.01886 1.00000
  O1 O 0.31466 0.08491 0.68217 1.00000
  O2 O 0.67397 0.92738 0.31345 1.00000
  O3 O 0.68807 0.57908 0.21998 1.00000
  O4 O 0.30594 0.43943 0.78085 1.00000
  O5 O 0.20435 0.41345 0.38024 1.00000
  O6 O 0.79319 0.60045 0.61603 1.00000
  O7 O 0.70719 0.88278 0.90429 1.00000
  O8 O 0.29361 0.12992 0.08540 1.00000
  O9 O 0.80843 0.19471 0.58192 1.00000
  O10 O 0.17414 0.83299 0.40908 1.00000
  O11 O 0.18177 0.73051 0.07423 1.00000
  O12 O 0.81474 0.28226 0.92728 1.00000

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