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Mg4Al2Si

Alexandria ALEX

Alex-ID: agm096038245 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Mg4Al2Si
Alex-ID
agm096038245
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
143.45
ų
Cell a
4.4777
Å
Cell b
4.3611
Å
Cell c
7.3460
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Al2Si
Mg
4.00 · 57.1%
Al
2.00 · 28.6%
Si
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
0.0398
eV/atom
Corrected total energy
-19.0136
eV
Raw total energy
-19.0136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
3.3869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4553_spg1

Decomposition

Mg6Al7 Mg17Al12 Mg2Si

Computed at

2025-04-10 21:39:50

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: agm096038245).

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 agm096038245
data_agm096038245
_cell_length_a     4.47769
_cell_length_b     4.36109
_cell_length_c     7.34600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.44975
_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 0.00000 0.29202 1.00000
  Mg2 Mg 0.50000 0.00000 0.57752 1.00000
  Mg3 Mg 0.50000 0.50000 0.29066 1.00000
  Mg4 Mg 0.00000 0.00000 0.85676 1.00000
  Al1 Al 0.50000 0.50000 0.83868 1.00000
  Al2 Al 0.00000 0.50000 0.58336 1.00000
  Si1 Si 0.50000 0.00000 0.06100 1.00000
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