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Mg2In3Ga7

Alexandria ALEX

Alex-ID: agm025255035 · Space group: R-3m (#166)

Basic Information

Formula
Mg2In3Ga7
Alex-ID
agm025255035
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
258.74
ų
Cell a
9.9428
Å
Cell b
9.9428
Å
Cell c
9.9428
Å
α angle
32.95
°
β angle
32.95
°
γ angle
32.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In3Ga7
Mg
2.00 · 16.7%
In
3.00 · 25.0%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.0114
eV/atom
Corrected total energy
-32.8397
eV
Raw total energy
-32.8397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1113
eV
DOS at Fermi level
3.6663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_153_spg166

Decomposition

Mg2Ga5 Ga In

Computed at

2025-05-17 00:11:00

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: agm025255035).

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 agm025255035
data_agm025255035
_cell_length_a     9.94276
_cell_length_b     9.94276
_cell_length_c     9.94276
_cell_angle_alpha  32.94916
_cell_angle_beta   32.94916
_cell_angle_gamma  32.94916
_cell_volume       258.73986
_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 0.33485 0.33485 0.33485 1.00000
  Mg2 Mg 0.66515 0.66515 0.66515 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.13636 0.13636 0.13636 1.00000
  In3 In 0.86364 0.86364 0.86364 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.08171 0.58887 0.58887 1.00000
  Ga3 Ga 0.58887 0.58887 0.08171 1.00000
  Ga4 Ga 0.58887 0.08171 0.58887 1.00000
  Ga5 Ga 0.91829 0.41113 0.41113 1.00000
  Ga6 Ga 0.41113 0.91829 0.41113 1.00000
  Ga7 Ga 0.41113 0.41113 0.91829 1.00000
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