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Y3In2Ir

Alexandria ALEX

Alex-ID: agm005709498 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Y3In2Ir
Alex-ID
agm005709498
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
619.85
ų
Cell a
4.5735
Å
Cell b
10.4502
Å
Cell c
12.9692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3In2Ir
Y
12.00 · 50.0%
In
8.00 · 33.3%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.5616
eV/atom
Corrected total energy
-148.6362
eV
Raw total energy
-148.6362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
18.8032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2056_spg62

Decomposition

Y11In9Ir4 Y4InIr

Computed at

2023-08-25 09:50:39.996322

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: agm005709498).

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 agm005709498
data_agm005709498
_cell_length_a     4.57347
_cell_length_b     10.45024
_cell_length_c     12.96925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       619.85056
_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 0.25000 0.40338 0.06120 1.00000
  Y2 Y 0.75000 0.59662 0.93880 1.00000
  Y3 Y 0.75000 0.90338 0.43880 1.00000
  Y4 Y 0.25000 0.09662 0.56120 1.00000
  Y5 Y 0.25000 0.74045 0.27131 1.00000
  Y6 Y 0.75000 0.25955 0.72869 1.00000
  Y7 Y 0.75000 0.24045 0.22869 1.00000
  Y8 Y 0.25000 0.75955 0.77131 1.00000
  Y9 Y 0.25000 0.45499 0.39033 1.00000
  Y10 Y 0.75000 0.54501 0.60967 1.00000
  Y11 Y 0.75000 0.95499 0.10967 1.00000
  Y12 Y 0.25000 0.04501 0.89033 1.00000
  In1 In 0.25000 0.72787 0.52369 1.00000
  In2 In 0.75000 0.27213 0.47631 1.00000
  In3 In 0.75000 0.22787 0.97631 1.00000
  In4 In 0.25000 0.77213 0.02369 1.00000
  In5 In 0.25000 0.04679 0.30654 1.00000
  In6 In 0.75000 0.95321 0.69346 1.00000
  In7 In 0.75000 0.54679 0.19346 1.00000
  In8 In 0.25000 0.45321 0.80654 1.00000
  Ir1 Ir 0.25000 0.14432 0.10833 1.00000
  Ir2 Ir 0.75000 0.85568 0.89167 1.00000
  Ir3 Ir 0.75000 0.64432 0.39167 1.00000
  Ir4 Ir 0.25000 0.35568 0.60833 1.00000
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