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Mg3In4Ga

Alexandria ALEX

Alex-ID: agm005990490 · Space group: C2/m (#12)

Basic Information

Formula
Mg3In4Ga
Alex-ID
agm005990490
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.50
ų
Cell a
4.6195
Å
Cell b
4.6257
Å
Cell c
9.3799
Å
α angle
105.74
°
β angle
104.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3In4Ga
Mg
3.00 · 37.5%
Ga
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.0488
eV/atom
Corrected total energy
-19.2819
eV
Raw total energy
-19.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

MgIn6 Mg4In3 MgGa

Computed at

2023-09-29 09:01:45.993470

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: agm005990490).

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 agm005990490
data_agm005990490
_cell_length_a     4.61953
_cell_length_b     4.62566
_cell_length_c     9.37988
_cell_angle_alpha  105.73741
_cell_angle_beta   104.25551
_cell_angle_gamma  89.99999
_cell_volume       186.49912
_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 0.50000 0.00000 1.00000
  Mg2 Mg 0.75109 0.25110 0.50217 1.00000
  Mg3 Mg 0.24891 0.74890 0.49783 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  In1 In 0.37552 0.37506 0.75103 1.00000
  In2 In 0.62448 0.62494 0.24897 1.00000
  In3 In 0.12455 0.12428 0.24909 1.00000
  In4 In 0.87545 0.87572 0.75091 1.00000
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