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Mg3Al3Si2Ir

Alexandria ALEX

Alex-ID: agm002376216 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Mg3Al3Si2Ir
Alex-ID
agm002376216
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
155.87
ų
Cell a
3.9745
Å
Cell b
6.7293
Å
Cell c
6.7293
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Al3Si2Ir
Mg
3.00 · 33.3%
Si
2.00 · 22.2%
Ir
1.00 · 11.1%
Al
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-38.8669
eV
Raw total energy
-38.8669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Al9Ir2 Mg2Si Al21Ir8 Si

Computed at

2019-07-05 17:26:53

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: agm002376216).

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 agm002376216
data_agm002376216
_cell_length_a     3.97451
_cell_length_b     6.72927
_cell_length_c     6.72927
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       155.86547
_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 1.00000 0.59628 1.00000
  Mg2 Mg 0.00000 0.59628 0.00000 1.00000
  Mg3 Mg 0.00000 0.40372 0.40372 1.00000
  Si1 Si 0.50000 0.33333 0.66667 1.00000
  Si2 Si 0.50000 0.66667 0.33333 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.75536 0.75536 1.00000
  Al2 Al 0.50000 0.24464 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.24464 1.00000
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