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Mg(InIr)3

Alexandria ALEX

Alex-ID: agm044646808 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg(InIr)3
Alex-ID
agm044646808
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
131.12
ų
Cell a
5.5455
Å
Cell b
5.5455
Å
Cell c
5.5455
Å
α angle
109.50
°
β angle
109.50
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(InIr)3
Mg
1.00 · 14.3%
In
3.00 · 42.9%
Ir
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.1636
eV/atom
Corrected total energy
-37.6320
eV
Raw total energy
-37.6320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_492_spg160

Decomposition

Mg2Ir3 In2Ir

Computed at

2025-05-05 09:29:39

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: agm044646808).

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 agm044646808
data_agm044646808
_cell_length_a     5.54547
_cell_length_b     5.54547
_cell_length_c     5.54547
_cell_angle_alpha  109.50405
_cell_angle_beta   109.50405
_cell_angle_gamma  109.50405
_cell_volume       131.11883
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
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