Navigation

HEAS Data Platform · Materials Science Database

AlO

Alexandria ALEX

Alex-ID: agm002115665 · Space group: R3m (#160)

Basic Information

Formula
AlO
Alex-ID
agm002115665
Elements
2
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
46.21
ų
Cell a
3.4647
Å
Cell b
2.9850
Å
Cell c
5.1726
Å
α angle
90.00
°
β angle
120.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlO
Al
2.00 · 50.0%
O
2.00 · 50.0%

Energy & Stability

Energy above hull
0.7993
eV/atom
Formation energy
-2.0583
eV/atom
Corrected total energy
-25.6408
eV
Raw total energy
-24.2362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
1.4754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_505_spg216

Decomposition

Al2O3 Al

Computed at

2021-11-12 12:02:59.740636

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: agm002115665).

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 agm002115665
data_agm002115665
_cell_length_a     3.46466
_cell_length_b     2.98501
_cell_length_c     5.17262
_cell_angle_alpha  90.00000
_cell_angle_beta   120.24893
_cell_angle_gamma  90.00000
_cell_volume       46.21179
_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 0.72503 0.00000 0.42777 1.00000
  Al2 Al 0.72503 0.50000 0.92777 1.00000
  O1 O 0.43138 0.00000 0.66242 1.00000
  O2 O 0.43138 0.50000 0.16242 1.00000
Get direct link