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Y2AlIn2

Alexandria ALEX

Alex-ID: agm002956733 · Space group: P4/mbm (#127)

Basic Information

Formula
Y2AlIn2
Alex-ID
agm002956733
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
278.76
ų
Cell a
7.9667
Å
Cell b
7.9667
Å
Cell c
4.3922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AlIn2
Y
4.00 · 40.0%
Al
2.00 · 20.0%
In
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3566
eV/atom
Formation energy
-0.1379
eV/atom
Corrected total energy
-45.8009
eV
Raw total energy
-45.8009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Y3In5 YAl2 YIn

Computed at

2017-11-01 20:54:55

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: agm002956733).

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 agm002956733
data_agm002956733
_cell_length_a     7.96670
_cell_length_b     7.96670
_cell_length_c     4.39216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.76352
_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 0.34101 0.84101 0.00000 1.00000
  Y2 Y 0.84101 0.65899 0.00000 1.00000
  Y3 Y 0.65899 0.15899 0.00000 1.00000
  Y4 Y 0.15899 0.34101 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  In1 In 0.14454 0.64454 0.50000 1.00000
  In2 In 0.64454 0.85546 0.50000 1.00000
  In3 In 0.85546 0.35546 0.50000 1.00000
  In4 In 0.35546 0.14454 0.50000 1.00000
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