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AlGa3Ir4

Alexandria ALEX

Alex-ID: agm005990224 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AlGa3Ir4
Alex-ID
agm005990224
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
113.64
ų
Cell a
2.9747
Å
Cell b
2.9747
Å
Cell c
12.8425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa3Ir4
Ir
4.00 · 50.0%
Al
1.00 · 12.5%
Ga
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.5267
eV/atom
Corrected total energy
-52.4912
eV
Raw total energy
-52.4912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Al4GaIr5 GaIr

Computed at

2023-09-14 05:41:57.432522

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: agm005990224).

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 agm005990224
data_agm005990224
_cell_length_a     2.97472
_cell_length_b     2.97472
_cell_length_c     12.84251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       113.64312
_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
  Ir1 Ir 0.00000 0.00000 0.87943 1.00000
  Ir2 Ir 0.00000 0.00000 0.12057 1.00000
  Ir3 Ir 0.00000 0.00000 0.37201 1.00000
  Ir4 Ir 0.00000 0.00000 0.62799 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.24797 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50000 0.50000 0.75203 1.00000
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