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Al2O3

Alexandria ALEX

Alex-ID: agm005291276 · Space group: C2/m (#12)

Basic Information

Formula
Al2O3
Alex-ID
agm005291276
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.33
ų
Cell a
5.2029
Å
Cell b
5.2029
Å
Cell c
7.2508
Å
α angle
75.83
°
β angle
75.83
°
γ angle
36.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2O3
Al
4.00 · 40.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-3.3786
eV/atom
Corrected total energy
-78.5172
eV
Raw total energy
-74.3035
eV

Electronic Structure

Indirect band gap
4.5811
eV
Direct band gap
4.5811
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_967_spg12

Decomposition

Al2O3

Computed at

2023-04-21 07:37:37.731447

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: agm005291276).

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 agm005291276
data_agm005291276
_cell_length_a     5.20291
_cell_length_b     5.20291
_cell_length_c     7.25076
_cell_angle_alpha  75.82598
_cell_angle_beta   75.82598
_cell_angle_gamma  36.69822
_cell_volume       113.32635
_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 0.88621 0.88621 0.93053 1.00000
  Al2 Al 0.23782 0.23782 0.65695 1.00000
  Al3 Al 0.11379 0.11379 0.06947 1.00000
  Al4 Al 0.76218 0.76218 0.34305 1.00000
  O1 O 0.07422 0.07422 0.83502 1.00000
  O2 O 0.67514 0.67514 0.12502 1.00000
  O3 O 0.32486 0.32486 0.87498 1.00000
  O4 O 0.80795 0.80795 0.58576 1.00000
  O5 O 0.19205 0.19205 0.41424 1.00000
  O6 O 0.92578 0.92578 0.16498 1.00000
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