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Al(HO)3

Alexandria ALEX

Alex-ID: agm007319984 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Al(HO)3
Alex-ID
agm007319984
Elements
3
Sites
28
Space group
R-3 (#148)
Crystal system
trigonal
Volume
194.35
ų
Cell a
6.3044
Å
Cell b
6.3044
Å
Cell c
6.3044
Å
α angle
109.27
°
β angle
109.27
°
γ angle
109.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(HO)3
Al
4.00 · 14.3%
H
12.00 · 42.9%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-2.1104
eV/atom
Corrected total energy
-172.4479
eV
Raw total energy
-164.0204
eV

Electronic Structure

Indirect band gap
5.7263
eV
Direct band gap
5.8922
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_56_spg217

Decomposition

AlHO2 H2O

Computed at

2024-02-09 04:57:49

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007319984).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007319984
data_agm007319984
_cell_length_a     6.30442
_cell_length_b     6.30442
_cell_length_c     6.30442
_cell_angle_alpha  109.26552
_cell_angle_beta   109.26552
_cell_angle_gamma  109.26552
_cell_volume       194.34718
_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 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Al4 Al 0.50000 0.00000 0.00000 1.00000
  H1 H 0.25321 0.95736 0.29639 1.00000
  H2 H 0.74679 0.04264 0.70361 1.00000
  H3 H 0.63557 0.18542 0.45146 1.00000
  H4 H 0.36443 0.81458 0.54854 1.00000
  H5 H 0.45146 0.63557 0.18542 1.00000
  H6 H 0.54854 0.36443 0.81458 1.00000
  H7 H 0.29639 0.25321 0.95736 1.00000
  H8 H 0.70361 0.74679 0.04264 1.00000
  H9 H 0.81458 0.54854 0.36443 1.00000
  H10 H 0.18542 0.45146 0.63557 1.00000
  H11 H 0.04264 0.70361 0.74679 1.00000
  H12 H 0.95736 0.29639 0.25321 1.00000
  O1 O 0.12349 0.82301 0.30712 1.00000
  O2 O 0.87651 0.17699 0.69288 1.00000
  O3 O 0.49742 0.18427 0.31430 1.00000
  O4 O 0.50258 0.81573 0.68570 1.00000
  O5 O 0.31430 0.49742 0.18427 1.00000
  O6 O 0.68570 0.50258 0.81573 1.00000
  O7 O 0.30712 0.12349 0.82301 1.00000
  O8 O 0.69288 0.87651 0.17699 1.00000
  O9 O 0.81573 0.68570 0.50258 1.00000
  O10 O 0.18427 0.31430 0.49742 1.00000
  O11 O 0.17699 0.69288 0.87651 1.00000
  O12 O 0.82301 0.30712 0.12349 1.00000
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