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Gd4AlIr

Alexandria ALEX

Alex-ID: agm075854652 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Gd4AlIr
Alex-ID
agm075854652
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
630.46
ų
Cell a
9.6248
Å
Cell b
9.6248
Å
Cell c
9.6248
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd4AlIr
Gd
16.00 · 66.7%
Al
4.00 · 16.7%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5098
eV/atom
Corrected total energy
-287.9545
eV
Raw total energy
-287.9545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3995
Total magnetisation
58.3778
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Gd4AlIr

Computed at

2025-01-08 23:49:37

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: agm075854652).

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 agm075854652
data_agm075854652
_cell_length_a     9.62476
_cell_length_b     9.62476
_cell_length_c     9.62476
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       630.45519
_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 0.18812 0.18812 0.81188 1.00000
  Gd2 Gd 0.81188 0.81188 0.18812 1.00000
  Gd3 Gd 0.81188 0.18812 0.18812 1.00000
  Gd4 Gd 0.18812 0.81188 0.81188 1.00000
  Gd5 Gd 0.18812 0.81188 0.18812 1.00000
  Gd6 Gd 0.81188 0.18812 0.81188 1.00000
  Gd7 Gd 0.44562 0.05438 0.05438 1.00000
  Gd8 Gd 0.44562 0.05438 0.44562 1.00000
  Gd9 Gd 0.05438 0.44562 0.44562 1.00000
  Gd10 Gd 0.05438 0.44562 0.05438 1.00000
  Gd11 Gd 0.44562 0.44562 0.05438 1.00000
  Gd12 Gd 0.05438 0.05438 0.44562 1.00000
  Gd13 Gd 0.60149 0.60149 0.60149 1.00000
  Gd14 Gd 0.19554 0.60149 0.60149 1.00000
  Gd15 Gd 0.60149 0.60149 0.19554 1.00000
  Gd16 Gd 0.60149 0.19554 0.60149 1.00000
  Al1 Al 0.82653 0.82653 0.52042 1.00000
  Al2 Al 0.82653 0.52042 0.82653 1.00000
  Al3 Al 0.82653 0.82653 0.82653 1.00000
  Al4 Al 0.52042 0.82653 0.82653 1.00000
  Ir1 Ir 0.39121 0.39121 0.82637 1.00000
  Ir2 Ir 0.39121 0.82637 0.39121 1.00000
  Ir3 Ir 0.39121 0.39121 0.39121 1.00000
  Ir4 Ir 0.82637 0.39121 0.39121 1.00000
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