Navigation

HEAS Data Platform · Materials Science Database

Mg2AlGa5

Alexandria ALEX

Alex-ID: agm005942226 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Mg2AlGa5
Alex-ID
agm005942226
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
296.23
ų
Cell a
4.3275
Å
Cell b
5.6977
Å
Cell c
12.0142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AlGa5
Mg
4.00 · 25.0%
Al
2.00 · 12.5%
Ga
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.0724
eV/atom
Corrected total energy
-45.3209
eV
Raw total energy
-45.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
5.3531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Al19Ga MgAl19 Mg2Ga5

Computed at

2023-08-28 12:00:13

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: agm005942226).

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 agm005942226
data_agm005942226
_cell_length_a     4.32751
_cell_length_b     5.69774
_cell_length_c     12.01419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.23416
_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 0.27369 0.36638 1.00000
  Mg2 Mg 0.50000 0.72631 0.63362 1.00000
  Mg3 Mg 0.50000 0.22631 0.86638 1.00000
  Mg4 Mg 0.50000 0.77369 0.13362 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.27518 0.11502 1.00000
  Ga2 Ga 0.50000 0.72482 0.88498 1.00000
  Ga3 Ga 0.50000 0.77518 0.38498 1.00000
  Ga4 Ga 0.50000 0.22482 0.61502 1.00000
  Ga5 Ga 0.00000 0.00578 0.73857 1.00000
  Ga6 Ga 0.00000 0.99422 0.26143 1.00000
  Ga7 Ga 0.00000 0.50578 0.76143 1.00000
  Ga8 Ga 0.00000 0.49422 0.23857 1.00000
  Ga9 Ga 0.00000 0.50000 0.50000 1.00000
  Ga10 Ga 0.00000 0.00000 0.00000 1.00000
Get direct link