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Y2Ga5Ir3

Alexandria ALEX

Alex-ID: agm003345877 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Y2Ga5Ir3
Alex-ID
agm003345877
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
363.42
ų
Cell a
5.7146
Å
Cell b
8.6006
Å
Cell c
8.6006
Å
α angle
70.18
°
β angle
70.60
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga5Ir3
Y
4.00 · 20.0%
Ga
10.00 · 50.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7544
eV/atom
Corrected total energy
-124.3992
eV
Raw total energy
-124.3992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
8.0098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

Y2Ga5Ir3

Computed at

2022-01-30 15:16:39.115162

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: agm003345877).

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 agm003345877
data_agm003345877
_cell_length_a     5.71462
_cell_length_b     8.60060
_cell_length_c     8.60060
_cell_angle_alpha  70.18151
_cell_angle_beta   70.59630
_cell_angle_gamma  70.59630
_cell_volume       363.42144
_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 0.14287 0.58514 0.12912 1.00000
  Y2 Y 0.64287 0.12912 0.58514 1.00000
  Y3 Y 0.85713 0.41486 0.87088 1.00000
  Y4 Y 0.35713 0.87088 0.41486 1.00000
  Ga1 Ga 0.41508 0.26432 0.90551 1.00000
  Ga2 Ga 0.91508 0.90551 0.26432 1.00000
  Ga3 Ga 0.58492 0.73568 0.09449 1.00000
  Ga4 Ga 0.08492 0.09449 0.73568 1.00000
  Ga5 Ga 0.45171 0.79829 0.79829 1.00000
  Ga6 Ga 0.54829 0.20171 0.20171 1.00000
  Ga7 Ga 0.75000 0.50000 0.50000 1.00000
  Ga8 Ga 0.25000 0.50000 0.50000 1.00000
  Ga9 Ga 0.04829 0.20171 0.20171 1.00000
  Ga10 Ga 0.95171 0.79829 0.79829 1.00000
  Ir1 Ir 0.34821 0.56285 0.74073 1.00000
  Ir2 Ir 0.84821 0.74073 0.56285 1.00000
  Ir3 Ir 0.65179 0.43715 0.25927 1.00000
  Ir4 Ir 0.15179 0.25927 0.43715 1.00000
  Ir5 Ir 0.25000 0.00000 0.00000 1.00000
  Ir6 Ir 0.75000 0.00000 0.00000 1.00000
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