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Al3Fe4Si

Alexandria ALEX

Alex-ID: agm017683319 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Al3Fe4Si
Alex-ID
agm017683319
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
91.44
ų
Cell a
6.9553
Å
Cell b
6.9553
Å
Cell c
6.9553
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Fe4Si
Al
3.00 · 37.5%
Fe
4.00 · 50.0%
Si
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.4004
eV/atom
Corrected total energy
-53.7137
eV
Raw total energy
-53.7137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6939
Total magnetisation
1.6741
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

Al5Fe6Si Al2Fe3Si

Computed at

2024-12-08 01:28:52

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: agm017683319).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm017683319
data_agm017683319
_cell_length_a     6.95528
_cell_length_b     6.95528
_cell_length_c     6.95528
_cell_angle_alpha  33.53004
_cell_angle_beta   33.53004
_cell_angle_gamma  33.53004
_cell_volume       91.43952
_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 0.75302 0.75302 0.75302 1.00000
  Al2 Al 0.24698 0.24698 0.24698 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.12118 0.12118 0.12118 1.00000
  Fe2 Fe 0.62855 0.62855 0.62855 1.00000
  Fe3 Fe 0.87882 0.87882 0.87882 1.00000
  Fe4 Fe 0.37145 0.37145 0.37145 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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