Al2O3

Alexandria ALEX

Alex-ID: agm005255755 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Al2O3

Alex-ID

agm005255755

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

439.10

Å³

Cell a

5.1632

Cell b

5.6029

Cell c

17.7073

α angle

84.50

β angle

87.98

γ angle

120.09

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al2O3

12.00 · 40.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.2060

eV/atom

Formation energy

-3.2231

eV/atom

Corrected total energy

-230.8858

Raw total energy

-218.2445

Electronic Structure

Indirect band gap

2.8830

Direct band gap

2.8986

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3_3334_spg1

Decomposition

Al2O3

Computed at

2023-05-14 12:45:00.331274

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: agm005255755).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005255755
data_agm005255755
_cell_length_a     5.16323
_cell_length_b     5.60286
_cell_length_c     17.70729
_cell_angle_alpha  84.50435
_cell_angle_beta   87.97672
_cell_angle_gamma  120.09305
_cell_volume       439.09944
_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 0.76675 0.89279 0.97111 1.00000
  Al2 Al 0.32853 0.30092 0.08005 1.00000
  Al3 Al 0.65476 0.39526 0.52752 1.00000
  Al4 Al 0.83401 0.32675 0.17870 1.00000
  Al5 Al 0.59852 0.30541 0.35845 1.00000
  Al6 Al 0.08439 0.26417 0.46385 1.00000
  Al7 Al 0.90100 0.78656 0.80510 1.00000
  Al8 Al 0.40649 0.76953 0.56471 1.00000
  Al9 Al 0.96089 0.87131 0.61792 1.00000
  Al10 Al 0.37622 0.77575 0.73478 1.00000
  Al11 Al 0.80620 0.24558 0.83974 1.00000
  Al12 Al 0.37290 0.24432 0.92978 1.00000
  O1 O 0.55948 0.19610 0.11986 1.00000
  O2 O 0.08749 0.05917 0.01921 1.00000
  O3 O 0.18671 0.42679 0.14401 1.00000
  O4 O 0.76304 0.34694 0.27202 1.00000
  O5 O 0.82219 0.37932 0.43620 1.00000
  O6 O 0.23327 0.18145 0.38876 1.00000
  O7 O 0.41097 0.53537 0.50148 1.00000
  O8 O 0.83647 0.01525 0.54000 1.00000
  O9 O 0.96217 0.57861 0.58029 1.00000
  O10 O 0.36313 0.06781 0.56823 1.00000
  O11 O 0.10828 0.88700 0.71006 1.00000
  O12 O 0.52404 0.69470 0.65537 1.00000
  O13 O 0.70763 0.99580 0.77517 1.00000
  O14 O 0.12857 0.57753 0.81690 1.00000
  O15 O 0.02488 0.01170 0.88119 1.00000
  O16 O 0.60645 0.08874 0.93469 1.00000
  O17 O 0.59167 0.43863 0.83725 1.00000
  O18 O 0.52488 0.53471 0.98962 1.00000

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