Al5BO9

Alexandria ALEX

Alex-ID: agm003239459 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula

Al5BO9

Alex-ID

agm003239459

Elements

Sites

Space group

Cmc2_1 (#36)

Crystal system

orthorhombic

Volume

337.16

Å³

Cell a

8.1018

Cell b

8.1018

Cell c

7.7639

α angle

90.00

β angle

90.00

γ angle

138.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al5BO9

10.00 · 33.3%

2.00 · 6.7%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-3.3689

eV/atom

Corrected total energy

-241.1249

Raw total energy

-228.4837

Electronic Structure

Indirect band gap

4.9490

Direct band gap

4.9804

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB5C9_11_spg36

Decomposition

Al5BO9

Computed at

2021-12-15 01:11:44.131553

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: agm003239459).

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 agm003239459
data_agm003239459
_cell_length_a     8.10175
_cell_length_b     8.10175
_cell_length_c     7.76386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.57679
_cell_volume       337.16438
_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 0.36799 0.13601 0.49988 1.00000
  Al2 Al 0.29660 0.70340 0.33364 1.00000
  Al3 Al 0.70340 0.29660 0.83364 1.00000
  Al4 Al 0.55654 0.44346 0.18316 1.00000
  Al5 Al 0.44346 0.55654 0.68316 1.00000
  Al6 Al 0.74465 0.25535 0.18486 1.00000
  Al7 Al 0.25535 0.74465 0.68486 1.00000
  Al8 Al 0.13601 0.36799 0.99988 1.00000
  Al9 Al 0.86399 0.63201 0.49988 1.00000
  Al10 Al 0.63201 0.86399 0.99988 1.00000
  B1 B 0.98439 0.01561 0.72081 1.00000
  B2 B 0.01561 0.98439 0.22081 1.00000
  O1 O 0.19105 0.80895 0.43583 1.00000
  O2 O 0.95362 0.04638 0.09304 1.00000
  O3 O 0.04638 0.95362 0.59304 1.00000
  O4 O 0.45468 0.54532 0.07176 1.00000
  O5 O 0.54532 0.45468 0.57176 1.00000
  O6 O 0.66926 0.33074 0.36816 1.00000
  O7 O 0.33074 0.66926 0.86816 1.00000
  O8 O 0.83818 0.74202 0.28488 1.00000
  O9 O 0.80895 0.19105 0.93583 1.00000
  O10 O 0.64830 0.35170 0.03722 1.00000
  O11 O 0.74202 0.83818 0.78488 1.00000
  O12 O 0.25798 0.16182 0.28488 1.00000
  O13 O 0.16182 0.25798 0.78488 1.00000
  O14 O 0.44752 0.06704 0.70040 1.00000
  O15 O 0.06704 0.44752 0.20040 1.00000
  O16 O 0.55248 0.93296 0.20040 1.00000
  O17 O 0.93296 0.55248 0.70040 1.00000
  O18 O 0.35170 0.64830 0.53722 1.00000

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