Al15Fe9O32
Alexandria ALEXAlex-ID: agm005251464 · Space group: P-1 (#2)
Basic Information
Formula
Al15Fe9O32
Alex-ID
agm005251464
Elements
3
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
560.45
ų
Cell a
5.8588
Å
Cell b
5.8231
Å
Cell c
20.8729
Å
α angle
83.24
°
β angle
73.62
°
γ angle
120.25
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al15Fe9O32
Al
15.00 · 26.8%
Fe
9.00 · 16.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.2104
eV/atom
Formation energy
-2.6769
eV/atom
Corrected total energy
-440.9168
eV
Raw total energy
-393.8465
eV
Electronic Structure
Indirect band gap
0.4374
eV
Direct band gap
0.5181
eV
DOS at Fermi level
-0.1096
Total magnetisation
-6.9965
μB
Additional Information
Prototype ID
A9B15C32_0_spg1
Decomposition
Fe3O4 Al2FeO4
Computed at
2022-12-20 00:19:56.171754
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: agm005251464).
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 agm005251464
data_agm005251464
_cell_length_a 5.85879
_cell_length_b 5.82309
_cell_length_c 20.87286
_cell_angle_alpha 83.24059
_cell_angle_beta 73.62100
_cell_angle_gamma 120.24804
_cell_volume 560.45449
_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 0.50000 0.50000 0.00000 1.00000
Al2 Al 0.25429 0.00975 0.74892 1.00000
Al3 Al 0.11538 0.48764 0.12589 1.00000
Al4 Al 0.88462 0.51236 0.87411 1.00000
Al5 Al 0.00000 0.50000 0.00000 1.00000
Al6 Al 0.75377 0.50884 0.74930 1.00000
Al7 Al 0.25475 0.50987 0.74879 1.00000
Al8 Al 0.62725 0.50450 0.62448 1.00000
Al9 Al 0.24623 0.49116 0.25070 1.00000
Al10 Al 0.00000 0.50000 0.50000 1.00000
Al11 Al 0.50000 0.50000 0.50000 1.00000
Al12 Al 0.74571 0.99025 0.25108 1.00000
Al13 Al 0.00000 0.00000 0.50000 1.00000
Al14 Al 0.37275 0.49550 0.37552 1.00000
Al15 Al 0.74525 0.49013 0.25121 1.00000
Fe1 Fe 0.84057 0.87260 0.09508 1.00000
Fe2 Fe 0.50000 0.00000 0.00000 1.00000
Fe3 Fe 0.15943 0.12740 0.90492 1.00000
Fe4 Fe 0.34520 0.87711 0.59284 1.00000
Fe5 Fe 0.59846 0.88558 0.84299 1.00000
Fe6 Fe 0.65480 0.12289 0.40716 1.00000
Fe7 Fe 0.90758 0.13015 0.65611 1.00000
Fe8 Fe 0.09242 0.86985 0.34389 1.00000
Fe9 Fe 0.40154 0.11442 0.15701 1.00000
O1 O 0.51805 0.72167 0.06129 1.00000
O2 O 0.08810 0.29027 0.05657 1.00000
O3 O 0.58237 0.27280 0.05192 1.00000
O4 O 0.91190 0.70973 0.94343 1.00000
O5 O 0.48195 0.27833 0.93871 1.00000
O6 O 0.93846 0.29379 0.93585 1.00000
O7 O 0.06154 0.70621 0.06415 1.00000
O8 O 0.84660 0.74681 0.80892 1.00000
O9 O 0.59147 0.29819 0.55732 1.00000
O10 O 0.84546 0.30567 0.80662 1.00000
O11 O 0.41763 0.72720 0.94808 1.00000
O12 O 0.16894 0.73782 0.69821 1.00000
O13 O 0.33860 0.28065 0.79952 1.00000
O14 O 0.66167 0.27106 0.68984 1.00000
O15 O 0.22687 0.27056 0.68981 1.00000
O16 O 0.97283 0.26034 0.44103 1.00000
O17 O 0.02717 0.73966 0.55897 1.00000
O18 O 0.28422 0.75152 0.80757 1.00000
O19 O 0.59385 0.73947 0.55902 1.00000
O20 O 0.91552 0.72819 0.44890 1.00000
O21 O 0.08448 0.27181 0.55110 1.00000
O22 O 0.66304 0.71148 0.69169 1.00000
O23 O 0.83106 0.26218 0.30179 1.00000
O24 O 0.40853 0.70181 0.44268 1.00000
O25 O 0.40615 0.26053 0.44098 1.00000
O26 O 0.15340 0.25319 0.19108 1.00000
O27 O 0.77313 0.72944 0.31019 1.00000
O28 O 0.33833 0.72894 0.31016 1.00000
O29 O 0.33696 0.28852 0.30831 1.00000
O30 O 0.66140 0.71935 0.20048 1.00000
O31 O 0.15454 0.69433 0.19338 1.00000
O32 O 0.71578 0.24848 0.19243 1.00000
