Navigation

HEAS Data Platform · Materials Science Database

Y3Ga5Ir6

Alexandria ALEX

Alex-ID: agm005704093 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Y3Ga5Ir6
Alex-ID
agm005704093
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
492.89
ų
Cell a
4.2650
Å
Cell b
8.9797
Å
Cell c
12.8697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga5Ir6
Y
6.00 · 21.4%
Ga
10.00 · 35.7%
Ir
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.7147
eV/atom
Corrected total energy
-195.4142
eV
Raw total energy
-195.4142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
10.4167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Y2Ga5Ir3 Y3Ga2Ir7 Ga5Ir3

Computed at

2023-06-30 09:39:33.751663

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: agm005704093).

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 agm005704093
data_agm005704093
_cell_length_a     4.26503
_cell_length_b     8.97969
_cell_length_c     12.86971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       492.89247
_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
  Y1 Y 0.00000 0.24503 0.69639 1.00000
  Y2 Y 0.50000 0.75497 0.19639 1.00000
  Y3 Y 0.50000 0.75497 0.80361 1.00000
  Y4 Y 0.00000 0.22714 0.00000 1.00000
  Y5 Y 0.50000 0.77286 0.50000 1.00000
  Y6 Y 0.00000 0.24503 0.30361 1.00000
  Ga1 Ga 0.00000 0.52650 0.88148 1.00000
  Ga2 Ga 0.00000 0.86909 0.65460 1.00000
  Ga3 Ga 0.00000 0.80145 0.00000 1.00000
  Ga4 Ga 0.50000 0.47350 0.61852 1.00000
  Ga5 Ga 0.50000 0.19855 0.50000 1.00000
  Ga6 Ga 0.00000 0.52650 0.11852 1.00000
  Ga7 Ga 0.50000 0.47350 0.38148 1.00000
  Ga8 Ga 0.00000 0.86909 0.34540 1.00000
  Ga9 Ga 0.50000 0.13091 0.84540 1.00000
  Ga10 Ga 0.50000 0.13091 0.15460 1.00000
  Ir1 Ir 0.00000 0.98056 0.83744 1.00000
  Ir2 Ir 0.50000 0.01944 0.66256 1.00000
  Ir3 Ir 0.50000 0.40625 0.81278 1.00000
  Ir4 Ir 0.50000 0.57880 0.00000 1.00000
  Ir5 Ir 0.00000 0.42120 0.50000 1.00000
  Ir6 Ir 0.00000 0.59375 0.68722 1.00000
  Ir7 Ir 0.00000 0.59375 0.31278 1.00000
  Ir8 Ir 0.50000 0.95815 0.00000 1.00000
  Ir9 Ir 0.00000 0.98056 0.16256 1.00000
  Ir10 Ir 0.50000 0.40625 0.18722 1.00000
  Ir11 Ir 0.00000 0.04185 0.50000 1.00000
  Ir12 Ir 0.50000 0.01944 0.33744 1.00000
Get direct link