Navigation

HEAS Data Platform · Materials Science Database

Mg3Al2In

Alexandria ALEX

Alex-ID: agm033354288 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Mg3Al2In
Alex-ID
agm033354288
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
137.20
ų
Cell a
5.7497
Å
Cell b
5.7497
Å
Cell c
4.7921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Al2In
Mg
3.00 · 50.0%
Al
2.00 · 33.3%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2241
eV/atom
Formation energy
0.1650
eV/atom
Corrected total energy
-14.0546
eV
Raw total energy
-14.0546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_611_spg65

Decomposition

MgAl19 Mg3In Mg4In3

Computed at

2025-04-13 19:19:56

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: agm033354288).

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 agm033354288
data_agm033354288
_cell_length_a     5.74974
_cell_length_b     5.74974
_cell_length_c     4.79213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       137.20050
_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 0.50000 1.00000
  Mg2 Mg 0.50000 0.50000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.00000 1.00000
  Al2 Al 0.33333 0.66667 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
Get direct link