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Y3Ag3Ir2

Alexandria ALEX

Alex-ID: agm009497541 · Space group: P-62m (#189)

Basic Information

Formula
Y3Ag3Ir2
Alex-ID
agm009497541
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
174.26
ų
Cell a
7.3599
Å
Cell b
7.3599
Å
Cell c
3.7148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ag3Ir2
Y
3.00 · 37.5%
Ag
3.00 · 37.5%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.5248
eV/atom
Corrected total energy
-49.8632
eV
Raw total energy
-49.8632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0611
eV
DOS at Fermi level
2.7285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1524_spg189

Decomposition

Y14Ag51 Y4AgIr3 YIr2

Computed at

2024-05-06 00:07:53.306847

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: agm009497541).

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 agm009497541
data_agm009497541
_cell_length_a     7.35986
_cell_length_b     7.35986
_cell_length_c     3.71481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.26352
_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 0.58559 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.58559 0.50000 1.00000
  Y3 Y 0.41441 0.41441 0.50000 1.00000
  Ag1 Ag 0.22696 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.22696 0.00000 1.00000
  Ag3 Ag 0.77304 0.77304 0.00000 1.00000
  Ir1 Ir 0.33333 0.66667 0.00000 1.00000
  Ir2 Ir 0.66667 0.33333 0.00000 1.00000
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