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Y3AlIn2

Alexandria ALEX

Alex-ID: agm017448406 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Y3AlIn2
Alex-ID
agm017448406
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
641.02
ų
Cell a
4.7227
Å
Cell b
11.1740
Å
Cell c
12.1471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3AlIn2
Y
12.00 · 50.0%
Al
4.00 · 16.7%
In
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.4200
eV/atom
Corrected total energy
-124.7754
eV
Raw total energy
-124.7754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
20.9550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1912_spg62

Decomposition

Y5In4 YAl2

Computed at

2025-04-13 13:11:11

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: agm017448406).

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 agm017448406
data_agm017448406
_cell_length_a     4.72273
_cell_length_b     11.17399
_cell_length_c     12.14706
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       641.02055
_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 0.75000 0.36871 0.54310 1.00000
  Y2 Y 0.25000 0.63129 0.45690 1.00000
  Y3 Y 0.25000 0.86871 0.95690 1.00000
  Y4 Y 0.75000 0.13129 0.04310 1.00000
  Y5 Y 0.75000 0.67549 0.71007 1.00000
  Y6 Y 0.25000 0.32451 0.28993 1.00000
  Y7 Y 0.25000 0.17549 0.78993 1.00000
  Y8 Y 0.75000 0.82451 0.21007 1.00000
  Y9 Y 0.75000 0.41050 0.85536 1.00000
  Y10 Y 0.25000 0.58950 0.14464 1.00000
  Y11 Y 0.25000 0.91050 0.64464 1.00000
  Y12 Y 0.75000 0.08950 0.35536 1.00000
  Al1 Al 0.75000 0.10147 0.62664 1.00000
  Al2 Al 0.25000 0.89853 0.37336 1.00000
  Al3 Al 0.25000 0.60147 0.87336 1.00000
  Al4 Al 0.75000 0.39853 0.12664 1.00000
  In1 In 0.75000 0.66819 0.98767 1.00000
  In2 In 0.25000 0.33181 0.01233 1.00000
  In3 In 0.25000 0.16819 0.51233 1.00000
  In4 In 0.75000 0.83181 0.48767 1.00000
  In5 In 0.75000 0.96767 0.81926 1.00000
  In6 In 0.25000 0.03233 0.18074 1.00000
  In7 In 0.25000 0.46767 0.68074 1.00000
  In8 In 0.75000 0.53233 0.31926 1.00000
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