Al5Fe41B12
Alexandria ALEXAlex-ID: agm008115658 · Space group: R-3m (#166)
Basic Information
Formula
Al5Fe41B12
Alex-ID
agm008115658
Elements
3
Sites
58
Space group
R-3m (#166)
Crystal system
trigonal
Volume
599.25
ų
Cell a
13.0137
Å
Cell b
13.0137
Å
Cell c
13.0137
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al5Fe41B12
Al
5.00 · 8.6%
Fe
41.00 · 70.7%
B
12.00 · 20.7%
Energy & Stability
Energy above hull
0.0145
eV/atom
Formation energy
-0.2498
eV/atom
Corrected total energy
-460.3167
eV
Raw total energy
-460.3166
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
46.6066
Total magnetisation
80.7562
μB
Additional Information
Prototype ID
A5B12C41_0_spg166
Decomposition
AlFe Fe2B AlFe4
Computed at
2024-09-26 15:32:14.924312
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: agm008115658).
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 agm008115658
data_agm008115658
_cell_length_a 13.01373
_cell_length_b 13.01373
_cell_length_c 13.01373
_cell_angle_alpha 33.53918
_cell_angle_beta 33.53918
_cell_angle_gamma 33.53918
_cell_volume 599.25470
_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 0.37506 0.37506 0.37506 1.00000
Al2 Al 0.87492 0.87492 0.87492 1.00000
Al3 Al 0.12508 0.12508 0.12508 1.00000
Al4 Al 0.62494 0.62494 0.62494 1.00000
Al5 Al 0.50000 0.50000 0.50000 1.00000
Fe1 Fe 0.50000 0.84340 0.15660 1.00000
Fe2 Fe 0.00000 0.34260 0.65740 1.00000
Fe3 Fe 0.84340 0.50000 0.15660 1.00000
Fe4 Fe 0.34260 0.00000 0.65740 1.00000
Fe5 Fe 0.17109 0.17109 0.82870 1.00000
Fe6 Fe 0.67170 0.67170 0.32863 1.00000
Fe7 Fe 0.00000 0.65740 0.34260 1.00000
Fe8 Fe 0.50000 0.15660 0.84340 1.00000
Fe9 Fe 0.17109 0.82870 0.17109 1.00000
Fe10 Fe 0.67170 0.32863 0.67170 1.00000
Fe11 Fe 0.34260 0.65740 0.00000 1.00000
Fe12 Fe 0.84340 0.15660 0.50000 1.00000
Fe13 Fe 0.67137 0.32830 0.32830 1.00000
Fe14 Fe 0.17130 0.82891 0.82891 1.00000
Fe15 Fe 0.32830 0.67137 0.32830 1.00000
Fe16 Fe 0.82891 0.17130 0.82891 1.00000
Fe17 Fe 0.32830 0.32830 0.67137 1.00000
Fe18 Fe 0.82891 0.82891 0.17130 1.00000
Fe19 Fe 0.82870 0.17109 0.17109 1.00000
Fe20 Fe 0.32863 0.67170 0.67170 1.00000
Fe21 Fe 0.65740 0.00000 0.34260 1.00000
Fe22 Fe 0.15660 0.50000 0.84340 1.00000
Fe23 Fe 0.15660 0.84340 0.50000 1.00000
Fe24 Fe 0.65740 0.34260 0.00000 1.00000
Fe25 Fe 0.57678 0.57678 0.03850 1.00000
Fe26 Fe 0.07657 0.07657 0.53930 1.00000
Fe27 Fe 0.57678 0.03850 0.57678 1.00000
Fe28 Fe 0.07657 0.53930 0.07657 1.00000
Fe29 Fe 0.80764 0.80764 0.80764 1.00000
Fe30 Fe 0.30793 0.30793 0.30793 1.00000
Fe31 Fe 0.03850 0.57678 0.57678 1.00000
Fe32 Fe 0.53930 0.07657 0.07657 1.00000
Fe33 Fe 0.92343 0.92343 0.46070 1.00000
Fe34 Fe 0.42322 0.42322 0.96150 1.00000
Fe35 Fe 0.92343 0.46070 0.92343 1.00000
Fe36 Fe 0.42322 0.96150 0.42322 1.00000
Fe37 Fe 0.69207 0.69207 0.69207 1.00000
Fe38 Fe 0.19236 0.19236 0.19236 1.00000
Fe39 Fe 0.46070 0.92343 0.92343 1.00000
Fe40 Fe 0.96150 0.42322 0.42322 1.00000
Fe41 Fe 0.00000 0.00000 0.00000 1.00000
B1 B 0.63784 0.63784 0.08649 1.00000
B2 B 0.13738 0.13738 0.58811 1.00000
B3 B 0.41189 0.86262 0.86262 1.00000
B4 B 0.91351 0.36216 0.36216 1.00000
B5 B 0.86262 0.41189 0.86262 1.00000
B6 B 0.36216 0.91351 0.36216 1.00000
B7 B 0.86262 0.86262 0.41189 1.00000
B8 B 0.36216 0.36216 0.91351 1.00000
B9 B 0.63784 0.08649 0.63784 1.00000
B10 B 0.13738 0.58811 0.13738 1.00000
B11 B 0.08649 0.63784 0.63784 1.00000
B12 B 0.58811 0.13738 0.13738 1.00000
