Al4B2O9
Alexandria ALEXAlex-ID: agm005259803 · Space group: C2/m (#12)
Basic Information
Formula
Al4B2O9
Alex-ID
agm005259803
Elements
3
Sites
60
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
632.77
ų
Cell a
5.5861
Å
Cell b
7.9615
Å
Cell c
15.1963
Å
α angle
91.02
°
β angle
90.00
°
γ angle
69.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al4B2O9
Al
16.00 · 26.7%
B
8.00 · 13.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.2686
eV/atom
Corrected total energy
-487.9615
eV
Raw total energy
-462.6791
eV
Electronic Structure
Indirect band gap
4.3752
eV
Direct band gap
4.3833
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C9_233_spg12
Decomposition
Al4B2O9
Computed at
2024-10-03 21:49:49
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: agm005259803).
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 agm005259803
data_agm005259803
_cell_length_a 5.58606
_cell_length_b 7.96153
_cell_length_c 15.19634
_cell_angle_alpha 91.02243
_cell_angle_beta 90.00000
_cell_angle_gamma 69.46277
_cell_volume 632.76766
_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 0.19330 0.61339 0.15834 1.00000
Al2 Al 0.80670 0.38661 0.84166 1.00000
Al3 Al 0.32947 0.34106 0.34342 1.00000
Al4 Al 0.67053 0.65894 0.65658 1.00000
Al5 Al 0.43054 0.13892 0.06876 1.00000
Al6 Al 0.56946 0.86108 0.93124 1.00000
Al7 Al 0.50000 0.50000 0.00000 1.00000
Al8 Al 0.00000 0.50000 0.00000 1.00000
Al9 Al 0.25741 0.99751 0.24436 1.00000
Al10 Al 0.74507 0.99751 0.24436 1.00000
Al11 Al 0.74259 0.00249 0.75564 1.00000
Al12 Al 0.25493 0.00249 0.75564 1.00000
Al13 Al 0.13788 0.72424 0.33751 1.00000
Al14 Al 0.86212 0.27576 0.66249 1.00000
Al15 Al 0.50000 0.50000 0.50000 1.00000
Al16 Al 0.00000 0.50000 0.50000 1.00000
B1 B 0.62305 0.75390 0.11711 1.00000
B2 B 0.37695 0.24610 0.88289 1.00000
B3 B 0.61168 0.77664 0.38762 1.00000
B4 B 0.38832 0.22336 0.61238 1.00000
B5 B 0.89839 0.20322 0.10353 1.00000
B6 B 0.10161 0.79678 0.89647 1.00000
B7 B 0.87212 0.25577 0.36889 1.00000
B8 B 0.12788 0.74423 0.63111 1.00000
O1 O 0.24032 0.51936 0.26747 1.00000
O2 O 0.75968 0.48064 0.73253 1.00000
O3 O 0.46491 0.63805 0.10638 1.00000
O4 O 0.89704 0.63805 0.10638 1.00000
O5 O 0.53509 0.36195 0.89362 1.00000
O6 O 0.10296 0.36195 0.89362 1.00000
O7 O 0.36270 0.84120 0.35653 1.00000
O8 O 0.79609 0.84120 0.35653 1.00000
O9 O 0.63730 0.15880 0.64347 1.00000
O10 O 0.20391 0.15880 0.64347 1.00000
O11 O 0.20958 0.58084 0.43329 1.00000
O12 O 0.79042 0.41916 0.56671 1.00000
O13 O 0.14941 0.13169 0.13517 1.00000
O14 O 0.71890 0.13169 0.13517 1.00000
O15 O 0.85059 0.86831 0.86483 1.00000
O16 O 0.28110 0.86831 0.86483 1.00000
O17 O 0.67917 0.64166 0.44923 1.00000
O18 O 0.32083 0.35834 0.55077 1.00000
O19 O 0.16743 0.66514 0.95818 1.00000
O20 O 0.83257 0.33486 0.04182 1.00000
O21 O 0.42971 0.14057 0.28322 1.00000
O22 O 0.57029 0.85943 0.71678 1.00000
O23 O 0.57276 0.85448 0.20023 1.00000
O24 O 0.42724 0.14552 0.79977 1.00000
O25 O 0.05231 0.32248 0.40341 1.00000
O26 O 0.62521 0.32248 0.40341 1.00000
O27 O 0.94769 0.67752 0.59659 1.00000
O28 O 0.37479 0.67752 0.59659 1.00000
O29 O 0.93358 0.13284 0.30080 1.00000
O30 O 0.06642 0.86716 0.69920 1.00000
O31 O 0.30343 0.39314 0.06241 1.00000
O32 O 0.69657 0.60686 0.93759 1.00000
O33 O 0.08042 0.83915 0.22426 1.00000
O34 O 0.91958 0.16085 0.77574 1.00000
O35 O 0.55642 0.88716 0.04860 1.00000
O36 O 0.44358 0.11284 0.95140 1.00000
