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Mg(Al3Ga4)2

Alexandria ALEX

Alex-ID: agm006023005 · Space group: P-3 (#147)

Basic Information

Formula
Mg(Al3Ga4)2
Alex-ID
agm006023005
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
286.36
ų
Cell a
6.3524
Å
Cell b
7.2148
Å
Cell c
7.2148
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Al3Ga4)2
Mg
1.00 · 6.7%
Al
6.00 · 40.0%
Ga
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
0.0843
eV/atom
Corrected total energy
-47.0372
eV
Raw total energy
-47.0372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_78_spg147

Decomposition

AlGa4 Al19Ga Mg2Ga5

Computed at

2023-08-31 07:27:45.618239

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: agm006023005).

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 agm006023005
data_agm006023005
_cell_length_a     6.35242
_cell_length_b     7.21481
_cell_length_c     7.21481
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99998
_cell_volume       286.36488
_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 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.68960 0.65759 0.08968 1.00000
  Al2 Al 0.68960 0.91032 0.56791 1.00000
  Al3 Al 0.68960 0.43209 0.34241 1.00000
  Al4 Al 0.31040 0.34241 0.91032 1.00000
  Al5 Al 0.31040 0.08968 0.43209 1.00000
  Al6 Al 0.31040 0.56791 0.65759 1.00000
  Ga1 Ga 0.85727 0.04663 0.31120 1.00000
  Ga2 Ga 0.85727 0.68880 0.73544 1.00000
  Ga3 Ga 0.85727 0.26456 0.95337 1.00000
  Ga4 Ga 0.14273 0.95337 0.68880 1.00000
  Ga5 Ga 0.14273 0.31120 0.26456 1.00000
  Ga6 Ga 0.14273 0.73544 0.04663 1.00000
  Ga7 Ga 0.64452 0.33333 0.66667 1.00000
  Ga8 Ga 0.35548 0.66667 0.33333 1.00000
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