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HEAS Data Platform · Materials Science Database

MgAl3Ir

Alexandria ALEX

Alex-ID: agm005809991 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
MgAl3Ir
Alex-ID
agm005809991
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
340.63
ų
Cell a
4.7737
Å
Cell b
7.5867
Å
Cell c
9.4052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl3Ir
Mg
4.00 · 20.0%
Al
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
-0.3583
eV/atom
Corrected total energy
-93.9359
eV
Raw total energy
-93.9359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
8.1039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4917_spg62

Decomposition

Al9Ir2 Al21Ir8 Mg

Computed at

2023-07-04 16:00:04.440855

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: agm005809991).

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 agm005809991
data_agm005809991
_cell_length_a     4.77371
_cell_length_b     7.58669
_cell_length_c     9.40521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.62557
_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 0.27707 0.60841 0.25000 1.00000
  Mg2 Mg 0.77707 0.89159 0.75000 1.00000
  Mg3 Mg 0.72293 0.39159 0.75000 1.00000
  Mg4 Mg 0.22293 0.10841 0.25000 1.00000
  Al1 Al 0.97350 0.16700 0.96274 1.00000
  Al2 Al 0.47350 0.33300 0.46274 1.00000
  Al3 Al 0.47350 0.33300 0.03726 1.00000
  Al4 Al 0.02650 0.83300 0.46274 1.00000
  Al5 Al 0.02650 0.83300 0.03726 1.00000
  Al6 Al 0.52650 0.66700 0.53726 1.00000
  Al7 Al 0.52650 0.66700 0.96274 1.00000
  Al8 Al 0.97350 0.16700 0.53726 1.00000
  Al9 Al 0.69228 0.91926 0.25000 1.00000
  Al10 Al 0.19228 0.58074 0.75000 1.00000
  Al11 Al 0.30772 0.08074 0.75000 1.00000
  Al12 Al 0.80772 0.41926 0.25000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.50000 0.00000 0.50000 1.00000
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