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Mg3AlGa6

Alexandria ALEX

Alex-ID: agm006011035 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Mg3AlGa6
Alex-ID
agm006011035
Elements
3
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
383.28
ų
Cell a
2.9394
Å
Cell b
5.8697
Å
Cell c
22.2147
Å
α angle
90.00
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3AlGa6
Mg
6.00 · 30.0%
Al
2.00 · 10.0%
Ga
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.0536
eV/atom
Corrected total energy
-54.4830
eV
Raw total energy
-54.4830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
7.0855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1213_spg71

Decomposition

MgAl19 Mg2Ga5 MgGa

Computed at

2023-09-17 08:56:05

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: agm006011035).

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 agm006011035
data_agm006011035
_cell_length_a     2.93937
_cell_length_b     5.86974
_cell_length_c     22.21471
_cell_angle_alpha  90.00000
_cell_angle_beta   89.97340
_cell_angle_gamma  90.00000
_cell_volume       383.27710
_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 0.50048 0.00432 0.79851 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.49952 0.99568 0.20149 1.00000
  Mg4 Mg 0.00048 0.49568 0.29851 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Mg6 Mg 0.99952 0.50432 0.70149 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.99967 0.75543 0.89744 1.00000
  Ga2 Ga 0.50121 0.75167 0.60218 1.00000
  Ga3 Ga 0.50115 0.49594 0.18726 1.00000
  Ga4 Ga 0.49885 0.50406 0.81274 1.00000
  Ga5 Ga 0.49879 0.24833 0.39782 1.00000
  Ga6 Ga 0.00033 0.24457 0.10256 1.00000
  Ga7 Ga 0.49967 0.74457 0.39744 1.00000
  Ga8 Ga 0.00121 0.74833 0.10218 1.00000
  Ga9 Ga 0.00115 0.00406 0.68726 1.00000
  Ga10 Ga 0.99885 0.99594 0.31274 1.00000
  Ga11 Ga 0.99879 0.25167 0.89782 1.00000
  Ga12 Ga 0.50033 0.25543 0.60256 1.00000
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