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Y5In3Ir

Alexandria ALEX

Alex-ID: agm072834745 · Space group: P1 (#1)

Basic Information

Formula
Y5In3Ir
Alex-ID
agm072834745
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.36
ų
Cell a
5.4127
Å
Cell b
5.6679
Å
Cell c
8.8737
Å
α angle
105.10
°
β angle
104.03
°
γ angle
101.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5In3Ir
Y
5.00 · 55.6%
In
3.00 · 33.3%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-0.4456
eV/atom
Corrected total energy
-53.4954
eV
Raw total energy
-53.4954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1132_spg8

Decomposition

Y11In9Ir4 Y4InIr YIn

Computed at

2024-09-24 23:54:08.335481

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: agm072834745).

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 agm072834745
data_agm072834745
_cell_length_a     5.41271
_cell_length_b     5.66793
_cell_length_c     8.87371
_cell_angle_alpha  105.10350
_cell_angle_beta   104.03169
_cell_angle_gamma  101.05487
_cell_volume       245.36297
_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 0.99536 0.72556 0.92562 1.00000
  Y2 Y 0.67442 0.87874 0.22363 1.00000
  Y3 Y 0.93631 0.11667 0.67422 1.00000
  Y4 Y 0.38929 0.56110 0.62509 1.00000
  Y5 Y 0.19476 0.36085 0.17488 1.00000
  In1 In 0.26958 0.95710 0.40977 1.00000
  In2 In 0.59306 0.08118 0.92088 1.00000
  In3 In 0.80610 0.49565 0.43885 1.00000
  Ir1 Ir 0.40146 0.48465 0.92541 1.00000
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