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Y2AgIr

Alexandria ALEX

Alex-ID: agm078422326 · Space group: Pmma (#51)

Basic Information

Formula
Y2AgIr
Alex-ID
agm078422326
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
177.97
ų
Cell a
3.5570
Å
Cell b
5.0445
Å
Cell c
9.9186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AgIr
Y
4.00 · 50.0%
Ag
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.5991
eV/atom
Corrected total energy
-54.0694
eV
Raw total energy
-54.0694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
3.2568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_387_spg31

Decomposition

Y5Ir3 YAg2 Y4AgIr3

Computed at

2025-07-01 12:52:21

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: agm078422326).

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 agm078422326
data_agm078422326
_cell_length_a     3.55698
_cell_length_b     5.04453
_cell_length_c     9.91859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.97226
_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 0.00000 0.75000 0.61201 1.00000
  Y2 Y 0.00000 0.25000 0.38799 1.00000
  Y3 Y 0.00000 0.75000 0.14634 1.00000
  Y4 Y 0.00000 0.25000 0.85366 1.00000
  Ag1 Ag 0.50000 0.75000 0.87750 1.00000
  Ag2 Ag 0.50000 0.25000 0.12250 1.00000
  Ir1 Ir 0.50000 0.75000 0.37468 1.00000
  Ir2 Ir 0.50000 0.25000 0.62532 1.00000
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