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YIrI

Alexandria ALEX

Alex-ID: agm005678063 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
YIrI
Alex-ID
agm005678063
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.97
ų
Cell a
4.3130
Å
Cell b
4.3130
Å
Cell c
11.9281
Å
α angle
90.13
°
β angle
100.29
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YIrI
Y
2.00 · 33.3%
Ir
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.0744
eV/atom
Corrected total energy
-40.1946
eV
Raw total energy
-40.1946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3390
eV
DOS at Fermi level
3.0888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

YIrI

Computed at

2023-06-18 13:56:22.912068

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: agm005678063).

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 agm005678063
data_agm005678063
_cell_length_a     4.31296
_cell_length_b     4.31296
_cell_length_c     11.92806
_cell_angle_alpha  90.12838
_cell_angle_beta   100.28521
_cell_angle_gamma  120.00025
_cell_volume       187.97268
_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 0.89753 0.44773 0.34526 1.00000
  Y2 Y 0.10247 0.55227 0.65474 1.00000
  Ir1 Ir 0.33094 0.16547 0.49641 1.00000
  Ir2 Ir 0.66906 0.83453 0.50359 1.00000
  I1 I 0.55266 0.27840 0.83106 1.00000
  I2 I 0.44734 0.72160 0.16894 1.00000
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