Navigation

HEAS Data Platform · Materials Science Database

Mg2In8Ga

Alexandria ALEX

Alex-ID: agm005890527 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg2In8Ga
Alex-ID
agm005890527
Elements
3
Sites
11
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
283.46
ų
Cell a
4.6922
Å
Cell b
4.6922
Å
Cell c
12.8748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In8Ga
Mg
2.00 · 18.2%
In
8.00 · 72.7%
Ga
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-28.1315
eV
Raw total energy
-28.1315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_15_spg123

Decomposition

MgIn6 Mg2Ga5 MgGa

Computed at

2023-10-20 05:55:52

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: agm005890527).

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 agm005890527
data_agm005890527
_cell_length_a     4.69217
_cell_length_b     4.69217
_cell_length_c     12.87479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.45705
_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 0.32631 1.00000
  Mg2 Mg 0.00000 0.00000 0.67369 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.31816 1.00000
  In4 In 0.50000 0.50000 0.68184 1.00000
  In5 In 0.00000 0.50000 0.14182 1.00000
  In6 In 0.50000 0.00000 0.14182 1.00000
  In7 In 0.00000 0.50000 0.85818 1.00000
  In8 In 0.50000 0.00000 0.85818 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Get direct link