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MgIn

Alexandria ALEX

Alex-ID: agm004464243 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
MgIn
Alex-ID
agm004464243
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
821.30
ų
Cell a
11.6205
Å
Cell b
8.5795
Å
Cell c
8.2379
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIn
Mg
16.00 · 50.0%
In
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
0.0628
eV/atom
Corrected total energy
-67.8177
eV
Raw total energy
-67.8177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2183_spg70

Decomposition

MgIn6 Mg4In3

Computed at

2022-05-30 09:04:47.705195

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: agm004464243).

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 agm004464243
data_agm004464243
_cell_length_a     11.62049
_cell_length_b     8.57949
_cell_length_c     8.23792
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       821.30287
_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 0.18108 0.00000 1.00000
  Mg2 Mg 0.00000 0.81892 0.00000 1.00000
  Mg3 Mg 0.25000 0.56892 0.25000 1.00000
  Mg4 Mg 0.25000 0.93108 0.25000 1.00000
  Mg5 Mg 0.00000 0.68108 0.50000 1.00000
  Mg6 Mg 0.00000 0.31892 0.50000 1.00000
  Mg7 Mg 0.25000 0.06892 0.75000 1.00000
  Mg8 Mg 0.25000 0.43108 0.75000 1.00000
  Mg9 Mg 0.50000 0.18108 0.50000 1.00000
  Mg10 Mg 0.50000 0.81892 0.50000 1.00000
  Mg11 Mg 0.75000 0.56892 0.75000 1.00000
  Mg12 Mg 0.75000 0.93108 0.75000 1.00000
  Mg13 Mg 0.50000 0.68108 0.00000 1.00000
  Mg14 Mg 0.50000 0.31892 0.00000 1.00000
  Mg15 Mg 0.75000 0.06892 0.25000 1.00000
  Mg16 Mg 0.75000 0.43108 0.25000 1.00000
  In1 In 0.00000 0.00000 0.31836 1.00000
  In2 In 0.00000 0.00000 0.68164 1.00000
  In3 In 0.25000 0.75000 0.93164 1.00000
  In4 In 0.25000 0.75000 0.56836 1.00000
  In5 In 0.00000 0.50000 0.81836 1.00000
  In6 In 0.00000 0.50000 0.18164 1.00000
  In7 In 0.25000 0.25000 0.43164 1.00000
  In8 In 0.25000 0.25000 0.06836 1.00000
  In9 In 0.50000 0.00000 0.81836 1.00000
  In10 In 0.50000 0.00000 0.18164 1.00000
  In11 In 0.75000 0.75000 0.43164 1.00000
  In12 In 0.75000 0.75000 0.06836 1.00000
  In13 In 0.50000 0.50000 0.31836 1.00000
  In14 In 0.50000 0.50000 0.68164 1.00000
  In15 In 0.75000 0.25000 0.93164 1.00000
  In16 In 0.75000 0.25000 0.56836 1.00000
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