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GdAl5Ir

Alexandria ALEX

Alex-ID: agm077842789 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
GdAl5Ir
Alex-ID
agm077842789
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
128.81
ų
Cell a
4.3019
Å
Cell b
4.3019
Å
Cell c
6.9603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GdAl5Ir
Gd
1.00 · 14.3%
Al
5.00 · 71.4%
Ir
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-0.6326
eV/atom
Corrected total energy
-46.0980
eV
Raw total energy
-46.0980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8563
Total magnetisation
6.9014
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

Al9Ir2 GdAl3 Gd2(Al3Ir)3

Computed at

2025-04-29 23:32:02

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: agm077842789).

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 agm077842789
data_agm077842789
_cell_length_a     4.30188
_cell_length_b     4.30188
_cell_length_c     6.96026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.80809
_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
  Gd1 Gd 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.50000 0.00000 0.30482 1.00000
  Al2 Al 0.50000 0.00000 0.69518 1.00000
  Al3 Al 0.00000 0.50000 0.30482 1.00000
  Al4 Al 0.00000 0.50000 0.69518 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
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