Al2O3
Alexandria ALEXAlex-ID: agm005225151 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_3333_spg6
Al2O3
2023-05-14 07:41:59.313683
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005225151).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005225151
data_agm005225151
_cell_length_a 3.07196
_cell_length_b 7.28294
_cell_length_c 15.35656
_cell_angle_alpha 89.42983
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 343.55360
_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 0.99755 0.00472 1.00000
Al2 Al 0.00000 0.99764 0.50468 1.00000
Al3 Al 0.50000 0.77371 0.89997 1.00000
Al4 Al 0.50000 0.77322 0.40022 1.00000
Al5 Al 0.50000 0.82237 0.67873 1.00000
Al6 Al 0.50000 0.82193 0.17876 1.00000
Al7 Al 0.50000 0.19817 0.82058 1.00000
Al8 Al 0.50000 0.19780 0.32058 1.00000
Al9 Al 0.50000 0.20173 0.12776 1.00000
Al10 Al 0.50000 0.20207 0.62763 1.00000
Al11 Al 0.00000 0.51364 0.74891 1.00000
Al12 Al 0.00000 0.51325 0.24922 1.00000
O1 O 0.00000 0.75719 0.95437 1.00000
O2 O 0.00000 0.32075 0.83473 1.00000
O3 O 0.00000 0.75693 0.45463 1.00000
O4 O 0.50000 0.04645 0.72829 1.00000
O5 O 0.50000 0.04595 0.22831 1.00000
O6 O 0.50000 0.94487 0.57263 1.00000
O7 O 0.50000 0.94445 0.07262 1.00000
O8 O 0.50000 0.66015 0.80091 1.00000
O9 O 0.50000 0.03281 0.91316 1.00000
O10 O 0.50000 0.65955 0.30118 1.00000
O11 O 0.50000 0.39349 0.70075 1.00000
O12 O 0.50000 0.39292 0.20102 1.00000
O13 O 0.50000 0.03238 0.41316 1.00000
O14 O 0.00000 0.70616 0.66909 1.00000
O15 O 0.00000 0.22027 0.56607 1.00000
O16 O 0.00000 0.70563 0.16928 1.00000
O17 O 0.00000 0.32025 0.33494 1.00000
O18 O 0.00000 0.22000 0.06619 1.00000
