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Mg2In3Ga4

Alexandria ALEX

Alex-ID: agm005686630 · Space group: C2/c (#15)

Basic Information

Formula
Mg2In3Ga4
Alex-ID
agm005686630
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
394.29
ų
Cell a
5.3242
Å
Cell b
8.9040
Å
Cell c
8.9040
Å
α angle
71.50
°
β angle
81.95
°
γ angle
81.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In3Ga4
Mg
4.00 · 22.2%
In
6.00 · 33.3%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.0116
eV/atom
Corrected total energy
-47.4400
eV
Raw total energy
-47.4400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
6.3312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

MgIn6 Mg2Ga5 In

Computed at

2023-06-27 10:12:55.362063

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: agm005686630).

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 agm005686630
data_agm005686630
_cell_length_a     5.32417
_cell_length_b     8.90399
_cell_length_c     8.90397
_cell_angle_alpha  71.50082
_cell_angle_beta   81.95153
_cell_angle_gamma  81.95148
_cell_volume       394.29193
_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 0.19939 0.74576 0.49334 1.00000
  Mg2 Mg 0.30061 0.50666 0.25424 1.00000
  Mg3 Mg 0.80061 0.25424 0.50666 1.00000
  Mg4 Mg 0.69939 0.49334 0.74576 1.00000
  In1 In 0.08196 0.94474 0.72517 1.00000
  In2 In 0.41804 0.27483 0.05526 1.00000
  In3 In 0.91804 0.05526 0.27483 1.00000
  In4 In 0.58196 0.72517 0.94474 1.00000
  In5 In 0.25000 0.38135 0.61865 1.00000
  In6 In 0.75000 0.61865 0.38135 1.00000
  Ga1 Ga 0.52708 0.08294 0.82073 1.00000
  Ga2 Ga 0.97292 0.17927 0.91706 1.00000
  Ga3 Ga 0.47292 0.91706 0.17927 1.00000
  Ga4 Ga 0.02708 0.82073 0.08294 1.00000
  Ga5 Ga 0.64890 0.85974 0.58196 1.00000
  Ga6 Ga 0.85110 0.41804 0.14025 1.00000
  Ga7 Ga 0.35110 0.14026 0.41804 1.00000
  Ga8 Ga 0.14890 0.58196 0.85975 1.00000
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