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YIn3

Alexandria ALEX

Alex-ID: agm005492413 · Space group: Pmmn (#59)

Basic Information

Formula
YIn3
Alex-ID
agm005492413
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
204.57
ų
Cell a
5.2534
Å
Cell b
6.0826
Å
Cell c
6.4018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YIn3
Y
2.00 · 25.0%
In
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.2919
eV/atom
Corrected total energy
-31.8792
eV
Raw total energy
-31.8792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
3.8994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1457_spg59

Decomposition

YIn3

Computed at

2023-03-19 05:02:40.685061

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: agm005492413).

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 agm005492413
data_agm005492413
_cell_length_a     5.25339
_cell_length_b     6.08260
_cell_length_c     6.40181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.56532
_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 0.63276 0.00000 1.00000
  Y2 Y 0.50000 0.36724 0.50000 1.00000
  In1 In 0.50000 0.31481 0.00000 1.00000
  In2 In 0.00000 0.68519 0.50000 1.00000
  In3 In 0.00000 0.14479 0.24392 1.00000
  In4 In 0.00000 0.14479 0.75608 1.00000
  In5 In 0.50000 0.85521 0.74392 1.00000
  In6 In 0.50000 0.85521 0.25608 1.00000
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