Al2O3

Alexandria ALEX

Alex-ID: agm005221802 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Al2O3

Alex-ID

agm005221802

Elements

Sites

100

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,108.51

Å³

Cell a

10.6246

Cell b

10.0889

Cell c

10.3606

α angle

90.97

β angle

93.34

γ angle

89.91

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al2O3

40.00 · 40.0%

60.00 · 60.0%

Energy & Stability

Energy above hull

0.1679

eV/atom

Formation energy

-3.2612

eV/atom

Corrected total energy

-773.4305

Raw total energy

-731.2931

Electronic Structure

Indirect band gap

3.5055

Direct band gap

3.5454

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3_4428_spg1

Decomposition

Al2O3

Computed at

2024-10-12 18:48:44

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: agm005221802).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005221802
data_agm005221802
_cell_length_a     10.62465
_cell_length_b     10.08888
_cell_length_c     10.36060
_cell_angle_alpha  90.96922
_cell_angle_beta   93.34334
_cell_angle_gamma  89.90794
_cell_volume       1108.51190
_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 0.52395 0.14578 0.75849 1.00000
  Al2 Al 0.65730 0.05452 0.52896 1.00000
  Al3 Al 0.28559 0.38397 0.85337 1.00000
  Al4 Al 0.09399 0.24101 0.34460 1.00000
  Al5 Al 0.93583 0.22729 0.11941 1.00000
  Al6 Al 0.26813 0.70672 0.20723 1.00000
  Al7 Al 0.16339 0.01075 0.58388 1.00000
  Al8 Al 0.06239 0.30954 0.61409 1.00000
  Al9 Al 0.42156 0.19555 0.98801 1.00000
  Al10 Al 0.67796 0.34459 0.01148 1.00000
  Al11 Al 0.47381 0.47088 0.65752 1.00000
  Al12 Al 0.40231 0.86237 0.77548 1.00000
  Al13 Al 0.41205 0.93110 0.50605 1.00000
  Al14 Al 0.86903 0.96850 0.64727 1.00000
  Al15 Al 0.48898 0.08029 0.27904 1.00000
  Al16 Al 0.70576 0.89646 0.81676 1.00000
  Al17 Al 0.27883 0.27351 0.17840 1.00000
  Al18 Al 0.63273 0.85006 0.29399 1.00000
  Al19 Al 0.18447 0.97945 0.31110 1.00000
  Al20 Al 0.52870 0.91879 0.00050 1.00000
  Al21 Al 0.97430 0.06832 0.92149 1.00000
  Al22 Al 0.37104 0.64048 0.93798 1.00000
  Al23 Al 0.82040 0.91457 0.10351 1.00000
  Al24 Al 0.97696 0.71747 0.22684 1.00000
  Al25 Al 0.24527 0.93123 0.01313 1.00000
  Al26 Al 0.34852 0.20727 0.51525 1.00000
  Al27 Al 0.09744 0.58342 0.77940 1.00000
  Al28 Al 0.52817 0.55847 0.18778 1.00000
  Al29 Al 0.93716 0.38098 0.85821 1.00000
  Al30 Al 0.13462 0.84783 0.78143 1.00000
  Al31 Al 0.90364 0.66830 0.92719 1.00000
  Al32 Al 0.58787 0.34267 0.41185 1.00000
  Al33 Al 0.32659 0.47903 0.37457 1.00000
  Al34 Al 0.28451 0.70019 0.54460 1.00000
  Al35 Al 0.77445 0.61369 0.68283 1.00000
  Al36 Al 0.75916 0.59772 0.38775 1.00000
  Al37 Al 0.12073 0.49053 0.09154 1.00000
  Al38 Al 0.74866 0.32571 0.70476 1.00000
  Al39 Al 0.91857 0.01896 0.35759 1.00000
  Al40 Al 0.88903 0.38735 0.30388 1.00000
  O1 O 0.01896 0.87867 0.29490 1.00000
  O2 O 0.16695 0.14117 0.21082 1.00000
  O3 O 0.58445 0.20410 0.94966 1.00000
  O4 O 0.01768 0.35778 0.45378 1.00000
  O5 O 0.79774 0.32924 0.13768 1.00000
  O6 O 0.91631 0.28254 0.69451 1.00000
  O7 O 0.49213 0.76477 0.90544 1.00000
  O8 O 0.08536 0.07250 0.42763 1.00000
  O9 O 0.58034 0.47216 0.05877 1.00000
  O10 O 0.11262 0.97950 0.91899 1.00000
  O11 O 0.19908 0.19190 0.60484 1.00000
  O12 O 0.89757 0.58214 0.29976 1.00000
  O13 O 0.92273 0.18648 0.29192 1.00000
  O14 O 0.38437 0.01955 0.98744 1.00000
  O15 O 0.78135 0.92201 0.26844 1.00000
  O16 O 0.85597 0.99965 0.81721 1.00000
  O17 O 0.27023 0.79096 0.90399 1.00000
  O18 O 0.76785 0.36520 0.87176 1.00000
  O19 O 0.69373 0.91428 0.99175 1.00000
  O20 O 0.42496 0.78917 0.61603 1.00000
  O21 O 0.24939 0.88127 0.17874 1.00000
  O22 O 0.91904 0.53350 0.74447 1.00000
  O23 O 0.49009 0.46006 0.32459 1.00000
  O24 O 0.99108 0.24121 0.95270 1.00000
  O25 O 0.03094 0.93361 0.65202 1.00000
  O26 O 0.43500 0.20511 0.17069 1.00000
  O27 O 0.26182 0.95061 0.72048 1.00000
  O28 O 0.97716 0.50950 0.98000 1.00000
  O29 O 0.35020 0.53152 0.55068 1.00000
  O30 O 0.17257 0.69024 0.66871 1.00000
  O31 O 0.40043 0.65753 0.11844 1.00000
  O32 O 0.29063 0.65881 0.36808 1.00000
  O33 O 0.78100 0.67939 0.53176 1.00000
  O34 O 0.26338 0.45104 0.19856 1.00000
  O35 O 0.83077 0.04816 0.49816 1.00000
  O36 O 0.91233 0.05196 0.07585 1.00000
  O37 O 0.13792 0.40675 0.74613 1.00000
  O38 O 0.47973 0.32778 0.54494 1.00000
  O39 O 0.26556 0.30698 0.38761 1.00000
  O40 O 0.88576 0.75480 0.07926 1.00000
  O41 O 0.60430 0.16817 0.38615 1.00000
  O42 O 0.66183 0.18324 0.66667 1.00000
  O43 O 0.11370 0.65276 0.16320 1.00000
  O44 O 0.74036 0.41839 0.39453 1.00000
  O45 O 0.39538 0.24938 0.80358 1.00000
  O46 O 0.45026 0.07947 0.60014 1.00000
  O47 O 0.65327 0.47878 0.66416 1.00000
  O48 O 0.53331 0.93744 0.17919 1.00000
  O49 O 0.63727 0.67438 0.27995 1.00000
  O50 O 0.70623 0.91922 0.64484 1.00000
  O51 O 0.76662 0.72189 0.82197 1.00000
  O52 O 0.03230 0.73250 0.85220 1.00000
  O53 O 0.24206 0.88398 0.47301 1.00000
  O54 O 0.40700 0.51120 0.81069 1.00000
  O55 O 0.35426 0.06210 0.37769 1.00000
  O56 O 0.03616 0.36543 0.19746 1.00000
  O57 O 0.53948 0.97602 0.81401 1.00000
  O58 O 0.27516 0.28604 0.99991 1.00000
  O59 O 0.21785 0.53577 0.94065 1.00000
  O60 O 0.56190 0.92443 0.42660 1.00000

Get direct link