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Al(H4O3)2

Alexandria ALEX

Alex-ID: agm072995389 · Space group: P-1 (#2)

Basic Information

Formula
Al(H4O3)2
Alex-ID
agm072995389
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.06
ų
Cell a
2.9196
Å
Cell b
6.6655
Å
Cell c
5.9983
Å
α angle
106.24
°
β angle
90.15
°
γ angle
90.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(H4O3)2
Al
1.00 · 6.7%
H
8.00 · 53.3%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-1.5634
eV/atom
Corrected total energy
-82.8633
eV
Raw total energy
-78.6495
eV

Electronic Structure

Indirect band gap
0.4649
eV
Direct band gap
0.5483
eV
DOS at Fermi level
-0.1906
Total magnetisation
1.0291
μB

Additional Information

Prototype ID

AB6C8_944_spg10

Decomposition

AlHO2 H2O AlO5

Computed at

2024-10-06 10:26:39.450101

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: agm072995389).

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 agm072995389
data_agm072995389
_cell_length_a     2.91964
_cell_length_b     6.66547
_cell_length_c     5.99829
_cell_angle_alpha  106.24166
_cell_angle_beta   90.15113
_cell_angle_gamma  90.81820
_cell_volume       112.05871
_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 0.00000 0.00000 1.00000
  H1 H 0.49399 0.67092 0.86659 1.00000
  H2 H 0.50601 0.32908 0.13341 1.00000
  H3 H 0.28629 0.88416 0.59416 1.00000
  H4 H 0.51727 0.32578 0.80375 1.00000
  H5 H 0.76603 0.61241 0.38741 1.00000
  H6 H 0.71371 0.11584 0.40584 1.00000
  H7 H 0.48273 0.67422 0.19625 1.00000
  H8 H 0.23397 0.38759 0.61259 1.00000
  O1 O 0.51988 0.42211 0.70261 1.00000
  O2 O 0.01759 0.08597 0.33516 1.00000
  O3 O 0.49057 0.80993 0.98849 1.00000
  O4 O 0.48012 0.57789 0.29739 1.00000
  O5 O 0.98241 0.91403 0.66484 1.00000
  O6 O 0.50943 0.19007 0.01151 1.00000
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