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YIn4

Alexandria ALEX

Alex-ID: agm005528366 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
YIn4
Alex-ID
agm005528366
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
586.41
ų
Cell a
9.1329
Å
Cell b
9.1329
Å
Cell c
9.1329
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YIn4
Y
4.00 · 20.0%
In
16.00 · 80.0%

Energy & Stability

Energy above hull
0.3174
eV/atom
Formation energy
-0.0048
eV/atom
Corrected total energy
-70.2626
eV
Raw total energy
-70.2626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2155_spg146

Decomposition

YIn3 In

Computed at

2023-10-31 05:19:43

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: agm005528366).

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 agm005528366
data_agm005528366
_cell_length_a     9.13287
_cell_length_b     9.13287
_cell_length_c     9.13287
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       586.40784
_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 0.26028 0.00000 0.00000 1.00000
  Y2 Y 1.00000 0.26028 1.00000 1.00000
  Y3 Y 1.00000 1.00000 0.26028 1.00000
  Y4 Y 0.73972 0.73972 0.73972 1.00000
  In1 In 0.61317 0.00000 0.00000 1.00000
  In2 In 1.00000 0.61317 1.00000 1.00000
  In3 In 1.00000 1.00000 0.61317 1.00000
  In4 In 0.38683 0.38683 0.38683 1.00000
  In5 In 1.00000 0.35391 0.35391 1.00000
  In6 In 0.00000 0.64609 0.64609 1.00000
  In7 In 0.64609 0.00000 0.64609 1.00000
  In8 In 0.35391 1.00000 0.35391 1.00000
  In9 In 0.64609 0.64609 0.00000 1.00000
  In10 In 0.35391 0.35391 1.00000 1.00000
  In11 In 0.50000 0.25000 0.74998 1.00000
  In12 In 0.50000 0.75002 0.25000 1.00000
  In13 In 0.25000 0.50000 0.75002 1.00000
  In14 In 0.74998 0.50000 0.25000 1.00000
  In15 In 0.75002 0.25000 0.50000 1.00000
  In16 In 0.25000 0.74998 0.50000 1.00000
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