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Mg6AlIn3

Alexandria ALEX

Alex-ID: agm006026975 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg6AlIn3
Alex-ID
agm006026975
Elements
3
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
230.05
ų
Cell a
3.2493
Å
Cell b
3.2493
Å
Cell c
25.1610
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6AlIn3
Mg
6.00 · 60.0%
Al
1.00 · 10.0%
In
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.0153
eV/atom
Corrected total energy
-21.7748
eV
Raw total energy
-21.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
2.4931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1034_spg164

Decomposition

MgAl19 Mg3In Mg4In3

Computed at

2023-09-17 08:19:36

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: agm006026975).

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 agm006026975
data_agm006026975
_cell_length_a     3.24927
_cell_length_b     3.24927
_cell_length_c     25.16102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       230.05481
_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 0.33333 0.66667 0.40711 1.00000
  Mg2 Mg 0.66667 0.33333 0.59289 1.00000
  Mg3 Mg 0.33333 0.66667 0.79619 1.00000
  Mg4 Mg 0.66667 0.33333 0.20381 1.00000
  Mg5 Mg 0.33333 0.66667 0.10203 1.00000
  Mg6 Mg 0.66667 0.33333 0.89797 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 1.00000 1.00000 0.30548 1.00000
  In3 In 0.00000 0.00000 0.69452 1.00000
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