Navigation

HEAS Data Platform · Materials Science Database

MgIn5

Alexandria ALEX

Alex-ID: agm005446385 · Space group: P6/mmm (#191)

Basic Information

Formula
MgIn5
Alex-ID
agm005446385
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
175.93
ų
Cell a
5.9288
Å
Cell b
5.9288
Å
Cell c
5.7795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIn5
Mg
1.00 · 16.7%
In
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
0.1852
eV/atom
Corrected total energy
-14.3317
eV
Raw total energy
-14.3317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

MgIn6 Mg4In3

Computed at

2023-03-21 12:10:56.986980

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: agm005446385).

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 agm005446385
data_agm005446385
_cell_length_a     5.92876
_cell_length_b     5.92876
_cell_length_c     5.77948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       175.93304
_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 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.33333 0.66667 0.00000 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  In4 In 0.50000 0.50000 0.50000 1.00000
  In5 In 0.66667 0.33333 0.00000 1.00000
Get direct link