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Mg3In8Ga3

Alexandria ALEX

Alex-ID: agm009132136 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Mg3In8Ga3
Alex-ID
agm009132136
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
378.99
ų
Cell a
10.9887
Å
Cell b
10.9887
Å
Cell c
10.9887
Å
α angle
156.72
°
β angle
133.48
°
γ angle
52.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3In8Ga3
Mg
3.00 · 21.4%
In
8.00 · 57.1%
Ga
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
0.0736
eV/atom
Corrected total energy
-34.9985
eV
Raw total energy
-34.9985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_25_spg71

Decomposition

MgIn6 Mg2Ga5 MgGa

Computed at

2024-05-29 19:16:54.747150

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: agm009132136).

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 agm009132136
data_agm009132136
_cell_length_a     10.98867
_cell_length_b     10.98867
_cell_length_c     10.98867
_cell_angle_alpha  156.72304
_cell_angle_beta   133.47952
_cell_angle_gamma  52.64868
_cell_volume       378.98887
_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 0.50000 1.00000
  Mg2 Mg 0.87552 0.87552 0.00000 1.00000
  Mg3 Mg 0.12448 0.12448 0.00000 1.00000
  In1 In 0.38635 0.71817 0.66817 1.00000
  In2 In 0.61365 0.28183 0.33183 1.00000
  In3 In 0.95000 0.28183 0.66817 1.00000
  In4 In 0.05000 0.71817 0.33183 1.00000
  In5 In 0.41106 0.58611 0.82495 1.00000
  In6 In 0.58894 0.41389 0.17505 1.00000
  In7 In 0.23884 0.41389 0.82495 1.00000
  In8 In 0.76116 0.58611 0.17505 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.80309 0.00000 0.80309 1.00000
  Ga3 Ga 0.19691 0.00000 0.19691 1.00000
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