Al53Fe17Si12
Alexandria ALEXAlex-ID: agm005274791 · Space group: P-1 (#2)
Basic Information
Formula
Al53Fe17Si12
Alex-ID
agm005274791
Elements
3
Sites
82
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,177.26
ų
Cell a
8.7996
Å
Cell b
8.8015
Å
Cell c
16.8900
Å
α angle
99.90
°
β angle
100.21
°
γ angle
109.28
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al53Fe17Si12
Al
53.00 · 64.6%
Fe
17.00 · 20.7%
Si
12.00 · 14.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3123
eV/atom
Corrected total energy
-433.0675
eV
Raw total energy
-433.0675
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8498
Total magnetisation
-0.0003
μB
Additional Information
Prototype ID
A12B17C53_0_spg2
Decomposition
Al53Fe17Si12
Computed at
2023-02-24 11:07:48.338277
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: agm005274791).
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 agm005274791
data_agm005274791
_cell_length_a 8.79956
_cell_length_b 8.80150
_cell_length_c 16.89004
_cell_angle_alpha 99.89828
_cell_angle_beta 100.21140
_cell_angle_gamma 109.27577
_cell_volume 1177.25611
_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 0.41896 0.38588 0.80743 1.00000
Al2 Al 0.92235 0.38687 0.30674 1.00000
Al3 Al 0.07765 0.61313 0.69326 1.00000
Al4 Al 0.58104 0.61412 0.19257 1.00000
Al5 Al 0.80178 0.70482 0.89627 1.00000
Al6 Al 0.28770 0.68794 0.38817 1.00000
Al7 Al 0.25044 0.21062 0.95305 1.00000
Al8 Al 0.75935 0.22074 0.44941 1.00000
Al9 Al 0.43432 0.10067 0.65722 1.00000
Al10 Al 0.93869 0.09362 0.14648 1.00000
Al11 Al 0.71230 0.31206 0.61183 1.00000
Al12 Al 0.19822 0.29518 0.10373 1.00000
Al13 Al 0.24065 0.77926 0.55059 1.00000
Al14 Al 0.74956 0.78938 0.04695 1.00000
Al15 Al 0.06131 0.90638 0.85352 1.00000
Al16 Al 0.56568 0.89933 0.34278 1.00000
Al17 Al 0.19708 0.45988 0.87841 1.00000
Al18 Al 0.69702 0.46085 0.37425 1.00000
Al19 Al 0.19764 0.24719 0.66153 1.00000
Al20 Al 0.70279 0.24835 0.15980 1.00000
Al21 Al 0.52352 0.68039 0.77269 1.00000
Al22 Al 0.02113 0.67736 0.26671 1.00000
Al23 Al 0.30298 0.53915 0.62575 1.00000
Al24 Al 0.80292 0.54012 0.12159 1.00000
Al25 Al 0.29721 0.75165 0.84020 1.00000
Al26 Al 0.80236 0.75281 0.33847 1.00000
Al27 Al 0.97887 0.32264 0.73329 1.00000
Al28 Al 0.47648 0.31961 0.22731 1.00000
Al29 Al 0.82597 0.06250 0.58213 1.00000
Al30 Al 0.30886 0.05686 0.07343 1.00000
Al31 Al 0.56324 0.84040 0.62501 1.00000
Al32 Al 0.05809 0.84862 0.11545 1.00000
Al33 Al 0.12068 0.76353 0.97083 1.00000
Al34 Al 0.63160 0.75647 0.46914 1.00000
Al35 Al 0.69114 0.94314 0.92657 1.00000
Al36 Al 0.17403 0.93750 0.41787 1.00000
Al37 Al 0.94191 0.15138 0.88455 1.00000
Al38 Al 0.43676 0.15960 0.37499 1.00000
Al39 Al 0.36840 0.24353 0.53086 1.00000
Al40 Al 0.87932 0.23647 0.02917 1.00000
Al41 Al 0.50000 0.00000 0.50000 1.00000
Al42 Al 0.70827 0.35880 0.78168 1.00000
Al43 Al 0.20858 0.35237 0.27742 1.00000
Al44 Al 0.60801 0.44144 0.96400 1.00000
Al45 Al 0.11106 0.44131 0.46544 1.00000
Al46 Al 0.37983 0.07003 0.82461 1.00000
Al47 Al 0.88225 0.07186 0.31982 1.00000
Al48 Al 0.79142 0.64763 0.72258 1.00000
Al49 Al 0.29173 0.64120 0.21832 1.00000
Al50 Al 0.88894 0.55869 0.53456 1.00000
Al51 Al 0.39199 0.55856 0.03600 1.00000
Al52 Al 0.11775 0.92814 0.68018 1.00000
Al53 Al 0.62017 0.92997 0.17539 1.00000
Fe1 Fe 0.68952 0.20705 0.89661 1.00000
Fe2 Fe 0.19054 0.20623 0.39701 1.00000
Fe3 Fe 0.80946 0.79377 0.60299 1.00000
Fe4 Fe 0.31048 0.79295 0.10339 1.00000
Fe5 Fe 0.99127 0.59299 0.82895 1.00000
Fe6 Fe 0.49243 0.59505 0.32988 1.00000
Fe7 Fe 0.98697 0.34031 0.58074 1.00000
Fe8 Fe 0.48783 0.34181 0.08150 1.00000
Fe9 Fe 0.36090 0.83707 0.70295 1.00000
Fe10 Fe 0.86283 0.83737 0.20312 1.00000
Fe11 Fe 0.50757 0.40495 0.67012 1.00000
Fe12 Fe 0.00873 0.40701 0.17105 1.00000
Fe13 Fe 0.51217 0.65819 0.91850 1.00000
Fe14 Fe 0.01303 0.65969 0.41926 1.00000
Fe15 Fe 0.13717 0.16263 0.79688 1.00000
Fe16 Fe 0.63910 0.16293 0.29705 1.00000
Fe17 Fe 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.90933 0.45218 0.92883 1.00000
Si2 Si 0.40774 0.45451 0.42920 1.00000
Si3 Si 0.53932 0.14397 0.99110 1.00000
Si4 Si 0.03293 0.13948 0.48839 1.00000
Si5 Si 0.63025 0.01879 0.77606 1.00000
Si6 Si 0.13161 0.02149 0.27108 1.00000
Si7 Si 0.59226 0.54549 0.57080 1.00000
Si8 Si 0.09067 0.54782 0.07117 1.00000
Si9 Si 0.96707 0.86052 0.51161 1.00000
Si10 Si 0.46068 0.85603 0.00890 1.00000
Si11 Si 0.86839 0.97851 0.72892 1.00000
Si12 Si 0.36975 0.98121 0.22394 1.00000
