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Mg3Al8FeSi6

Alexandria ALEX

Alex-ID: agm005270868 · Space group: P-62m (#189)

Basic Information

Formula
Mg3Al8FeSi6
Alex-ID
agm005270868
Elements
4
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
300.80
ų
Cell a
6.7219
Å
Cell b
6.7219
Å
Cell c
7.6870
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Al8FeSi6
Mg
3.00 · 16.7%
Al
8.00 · 44.4%
Fe
1.00 · 5.6%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
0.0161
eV/atom
Corrected total energy
-75.4593
eV
Raw total energy
-75.4592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6D8_7_spg189

Decomposition

Mg2Si Al3FeSi2 Si MgAl19

Computed at

2023-05-07 14:36:09.487105

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: agm005270868).

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 agm005270868
data_agm005270868
_cell_length_a     6.72192
_cell_length_b     6.72192
_cell_length_c     7.68698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       300.79705
_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
  Mg1 Mg 0.00000 0.42714 0.50000 1.00000
  Mg2 Mg 0.42714 0.00000 0.50000 1.00000
  Mg3 Mg 0.57286 0.57286 0.50000 1.00000
  Al1 Al 0.33333 0.66667 0.21649 1.00000
  Al2 Al 0.33333 0.66667 0.78351 1.00000
  Al3 Al 0.66667 0.33333 0.78351 1.00000
  Al4 Al 0.64096 0.64096 0.00000 1.00000
  Al5 Al 0.00000 0.35904 0.00000 1.00000
  Al6 Al 0.66667 0.33333 0.21649 1.00000
  Al7 Al 0.00000 0.00000 0.50000 1.00000
  Al8 Al 0.35904 0.00000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.24253 0.24253 0.76730 1.00000
  Si2 Si 0.00000 0.75747 0.23270 1.00000
  Si3 Si 0.75747 0.00000 0.23270 1.00000
  Si4 Si 0.24253 0.24253 0.23270 1.00000
  Si5 Si 0.00000 0.75747 0.76730 1.00000
  Si6 Si 0.75747 0.00000 0.76730 1.00000
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