Navigation

HEAS Data Platform · Materials Science Database

Mg4In3Ga2

Alexandria ALEX

Alex-ID: agm005651922 · Space group: C2/m (#12)

Basic Information

Formula
Mg4In3Ga2
Alex-ID
agm005651922
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.54
ų
Cell a
5.2843
Å
Cell b
5.4518
Å
Cell c
8.5515
Å
α angle
78.33
°
β angle
72.00
°
γ angle
61.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4In3Ga2
Mg
4.00 · 44.4%
In
3.00 · 33.3%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.0296
eV/atom
Corrected total energy
-21.0127
eV
Raw total energy
-21.0127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

MgIn6 Mg4In3 MgGa

Computed at

2023-06-30 20:31:31.055647

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: agm005651922).

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 agm005651922
data_agm005651922
_cell_length_a     5.28434
_cell_length_b     5.45179
_cell_length_c     8.55148
_cell_angle_alpha  78.33016
_cell_angle_beta   71.99941
_cell_angle_gamma  61.01093
_cell_volume       204.53826
_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 0.34751 0.35292 0.95206 1.00000
  Mg2 Mg 0.01390 0.30888 0.66333 1.00000
  Mg3 Mg 0.98610 0.69112 0.33667 1.00000
  Mg4 Mg 0.65249 0.64708 0.04794 1.00000
  In1 In 0.68471 0.94138 0.68920 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.31529 0.05862 0.31080 1.00000
  Ga1 Ga 0.64810 0.33245 0.37135 1.00000
  Ga2 Ga 0.35190 0.66755 0.62865 1.00000
Get direct link