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Mg3InGa3

Alexandria ALEX

Alex-ID: agm005992022 · Space group: C2/m (#12)

Basic Information

Formula
Mg3InGa3
Alex-ID
agm005992022
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.06
ų
Cell a
5.7075
Å
Cell b
5.7075
Å
Cell c
9.5774
Å
α angle
98.10
°
β angle
98.10
°
γ angle
99.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3InGa3
Mg
6.00 · 42.9%
In
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1004
eV/atom
Formation energy
-0.0312
eV/atom
Corrected total energy
-33.7200
eV
Raw total energy
-33.7200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
5.2259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_366_spg12

Decomposition

MgIn6 Mg2Ga5 MgGa

Computed at

2023-08-06 07:06:14.886175

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: agm005992022).

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 agm005992022
data_agm005992022
_cell_length_a     5.70749
_cell_length_b     5.70749
_cell_length_c     9.57740
_cell_angle_alpha  98.10388
_cell_angle_beta   98.10388
_cell_angle_gamma  99.73044
_cell_volume       300.05675
_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 0.39261 0.39261 0.62277 1.00000
  Mg2 Mg 0.17666 0.82334 0.50000 1.00000
  Mg3 Mg 0.82334 0.17666 0.50000 1.00000
  Mg4 Mg 0.20252 0.79748 1.00000 1.00000
  Mg5 Mg 0.79748 0.20252 0.00000 1.00000
  Mg6 Mg 0.60739 0.60739 0.37723 1.00000
  In1 In 0.33305 0.33305 0.06004 1.00000
  In2 In 0.66695 0.66695 0.93996 1.00000
  Ga1 Ga 0.09197 0.09197 0.76711 1.00000
  Ga2 Ga 0.41701 0.06458 0.29096 1.00000
  Ga3 Ga 0.06458 0.41701 0.29096 1.00000
  Ga4 Ga 0.58299 0.93542 0.70904 1.00000
  Ga5 Ga 0.93542 0.58299 0.70904 1.00000
  Ga6 Ga 0.90803 0.90803 0.23289 1.00000
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