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Mg8(AlIn)3

Alexandria ALEX

Alex-ID: agm005691445 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Mg8(AlIn)3
Alex-ID
agm005691445
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
324.04
ų
Cell a
5.0176
Å
Cell b
8.4748
Å
Cell c
8.4748
Å
α angle
75.97
°
β angle
72.78
°
γ angle
72.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8(AlIn)3
Mg
8.00 · 57.1%
Al
3.00 · 21.4%
In
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-30.7943
eV
Raw total energy
-30.7943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
5.2492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

MgAl19 Mg3In Mg4In3

Computed at

2023-06-29 10:31:42.871993

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: agm005691445).

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 agm005691445
data_agm005691445
_cell_length_a     5.01759
_cell_length_b     8.47482
_cell_length_c     8.47481
_cell_angle_alpha  75.97402
_cell_angle_beta   72.78190
_cell_angle_gamma  72.78180
_cell_volume       324.03523
_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 0.64278 0.06574 0.64869 1.00000
  Mg2 Mg 0.35722 0.93426 0.35131 1.00000
  Mg3 Mg 0.64278 0.64869 0.06574 1.00000
  Mg4 Mg 0.35722 0.35131 0.93426 1.00000
  Mg5 Mg 0.87665 0.76025 0.48646 1.00000
  Mg6 Mg 0.12335 0.23975 0.51354 1.00000
  Mg7 Mg 0.87666 0.48646 0.76025 1.00000
  Mg8 Mg 0.12334 0.51354 0.23975 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 1.00000 0.87305 0.12695 1.00000
  Al3 Al 0.00000 0.12695 0.87305 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.77055 0.22944 0.22944 1.00000
  In3 In 0.22945 0.77056 0.77056 1.00000
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