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Gd5Ir3

Alexandria ALEX

Alex-ID: agm078995053 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
Gd5Ir3
Alex-ID
agm078995053
Elements
2
Sites
32
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
777.68
ų
Cell a
11.0211
Å
Cell b
11.0211
Å
Cell c
6.4025
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd5Ir3
Gd
20.00 · 62.5%
Ir
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7524
eV/atom
Corrected total energy
-412.0255
eV
Raw total energy
-412.0255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5968
Total magnetisation
143.5388
μB

Additional Information

Prototype ID

A3B5_71_spg130

Decomposition

Gd5Ir3

Computed at

2025-01-09 15:17:58

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: agm078995053).

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 agm078995053
data_agm078995053
_cell_length_a     11.02108
_cell_length_b     11.02108
_cell_length_c     6.40253
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       777.67852
_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 0.79189 0.58895 0.62025 1.00000
  Gd2 Gd 0.08895 0.70811 0.62025 1.00000
  Gd3 Gd 0.20811 0.41105 0.62025 1.00000
  Gd4 Gd 0.91105 0.29189 0.62025 1.00000
  Gd5 Gd 0.70811 0.08895 0.87975 1.00000
  Gd6 Gd 0.41105 0.20811 0.87975 1.00000
  Gd7 Gd 0.29189 0.91105 0.87975 1.00000
  Gd8 Gd 0.58895 0.79189 0.87975 1.00000
  Gd9 Gd 0.70811 0.91105 0.37975 1.00000
  Gd10 Gd 0.41105 0.79189 0.37975 1.00000
  Gd11 Gd 0.29189 0.08895 0.37975 1.00000
  Gd12 Gd 0.58895 0.20811 0.37975 1.00000
  Gd13 Gd 0.79189 0.41105 0.12025 1.00000
  Gd14 Gd 0.08895 0.29189 0.12025 1.00000
  Gd15 Gd 0.20811 0.58895 0.12025 1.00000
  Gd16 Gd 0.91105 0.70811 0.12025 1.00000
  Gd17 Gd 0.50000 0.50000 0.00000 1.00000
  Gd18 Gd 0.00000 0.00000 0.00000 1.00000
  Gd19 Gd 0.00000 0.00000 0.50000 1.00000
  Gd20 Gd 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.65354 0.65354 0.25000 1.00000
  Ir2 Ir 0.15354 0.84646 0.25000 1.00000
  Ir3 Ir 0.34646 0.34646 0.25000 1.00000
  Ir4 Ir 0.84646 0.15354 0.25000 1.00000
  Ir5 Ir 0.84646 0.84646 0.75000 1.00000
  Ir6 Ir 0.34646 0.65354 0.75000 1.00000
  Ir7 Ir 0.15354 0.15354 0.75000 1.00000
  Ir8 Ir 0.65354 0.34646 0.75000 1.00000
  Ir9 Ir 0.00000 0.50000 0.37583 1.00000
  Ir10 Ir 0.50000 0.00000 0.12417 1.00000
  Ir11 Ir 0.50000 0.00000 0.62417 1.00000
  Ir12 Ir 0.00000 0.50000 0.87583 1.00000
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