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YIr3

Alexandria ALEX

Alex-ID: agm005542891 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
YIr3
Alex-ID
agm005542891
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
428.59
ų
Cell a
5.3139
Å
Cell b
5.3139
Å
Cell c
17.5263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YIr3
Y
6.00 · 25.0%
Ir
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.5930
eV/atom
Corrected total energy
-212.5094
eV
Raw total energy
-212.5094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
16.6888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_37_spg194

Decomposition

YIr2 Ir

Computed at

2023-05-28 20:04:29.358162

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: agm005542891).

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 agm005542891
data_agm005542891
_cell_length_a     5.31386
_cell_length_b     5.31386
_cell_length_c     17.52630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       428.58925
_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 0.66667 0.33333 0.54097 1.00000
  Y2 Y 0.33333 0.66667 0.04097 1.00000
  Y3 Y 0.33333 0.66667 0.45903 1.00000
  Y4 Y 0.66667 0.33333 0.95903 1.00000
  Y5 Y 0.66667 0.33333 0.75000 1.00000
  Y6 Y 0.33333 0.66667 0.25000 1.00000
  Ir1 Ir 0.33406 0.16703 0.12654 1.00000
  Ir2 Ir 0.83297 0.16703 0.12654 1.00000
  Ir3 Ir 0.83297 0.66594 0.12654 1.00000
  Ir4 Ir 0.66594 0.83297 0.62654 1.00000
  Ir5 Ir 0.16703 0.83297 0.62654 1.00000
  Ir6 Ir 0.16703 0.33406 0.62654 1.00000
  Ir7 Ir 0.16703 0.83297 0.87346 1.00000
  Ir8 Ir 0.66594 0.83297 0.87346 1.00000
  Ir9 Ir 0.16703 0.33406 0.87346 1.00000
  Ir10 Ir 0.83297 0.16703 0.37346 1.00000
  Ir11 Ir 0.33406 0.16703 0.37346 1.00000
  Ir12 Ir 0.83297 0.66594 0.37346 1.00000
  Ir13 Ir 0.66667 0.33333 0.25000 1.00000
  Ir14 Ir 0.33333 0.66667 0.75000 1.00000
  Ir15 Ir 0.00000 0.00000 0.25000 1.00000
  Ir16 Ir 0.00000 0.00000 0.75000 1.00000
  Ir17 Ir 0.00000 0.00000 0.00000 1.00000
  Ir18 Ir 0.00000 0.00000 0.50000 1.00000
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