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Mg(In3Ga4)2

Alexandria ALEX

Alex-ID: agm072909374 · Space group: R-3 (#148)

Basic Information

Formula
Mg(In3Ga4)2
Alex-ID
agm072909374
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
342.00
ų
Cell a
7.3738
Å
Cell b
7.3738
Å
Cell c
7.3738
Å
α angle
69.93
°
β angle
69.93
°
γ angle
69.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(In3Ga4)2
Mg
1.00 · 6.7%
In
6.00 · 40.0%
Ga
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
0.0364
eV/atom
Corrected total energy
-41.9013
eV
Raw total energy
-41.9013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Mg2Ga5 Ga In

Computed at

2024-10-06 18:24:58.808826

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: agm072909374).

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 agm072909374
data_agm072909374
_cell_length_a     7.37378
_cell_length_b     7.37378
_cell_length_c     7.37378
_cell_angle_alpha  69.93357
_cell_angle_beta   69.93357
_cell_angle_gamma  69.93357
_cell_volume       341.99522
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.81524 0.59318 0.36123 1.00000
  In2 In 0.59318 0.36123 0.81524 1.00000
  In3 In 0.36123 0.81524 0.59318 1.00000
  In4 In 0.18476 0.40682 0.63877 1.00000
  In5 In 0.40682 0.63877 0.18476 1.00000
  In6 In 0.63877 0.18476 0.40682 1.00000
  Ga1 Ga 0.82314 0.82314 0.82314 1.00000
  Ga2 Ga 0.17686 0.17686 0.17686 1.00000
  Ga3 Ga 0.15906 0.57170 0.98761 1.00000
  Ga4 Ga 0.57170 0.98761 0.15906 1.00000
  Ga5 Ga 0.98761 0.15906 0.57170 1.00000
  Ga6 Ga 0.84094 0.42830 0.01239 1.00000
  Ga7 Ga 0.42830 0.01239 0.84094 1.00000
  Ga8 Ga 0.01239 0.84094 0.42830 1.00000
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