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Y3IrRh2

Alexandria ALEX

Alex-ID: agm040336960 · Space group: Immm (#71)

Basic Information

Formula
Y3IrRh2
Alex-ID
agm040336960
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.58
ų
Cell a
8.4118
Å
Cell b
8.4118
Å
Cell c
8.4118
Å
α angle
146.45
°
β angle
131.64
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3IrRh2
Y
6.00 · 50.0%
Ir
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.8387
eV/atom
Corrected total energy
-95.9708
eV
Raw total energy
-95.9708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0639
eV
DOS at Fermi level
5.4857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2524_spg1

Decomposition

Y3IrRh2

Computed at

2024-11-03 06:22:02.078278

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: agm040336960).

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 agm040336960
data_agm040336960
_cell_length_a     8.41184
_cell_length_b     8.41184
_cell_length_c     8.41184
_cell_angle_alpha  146.45203
_cell_angle_beta   131.63520
_cell_angle_gamma  60.14485
_cell_volume       243.58078
_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 0.41794 0.66723 0.75071 1.00000
  Y2 Y 0.08348 0.33277 0.75071 1.00000
  Y3 Y 0.58206 0.33277 0.24929 1.00000
  Y4 Y 0.74879 0.00000 0.74879 1.00000
  Y5 Y 0.25121 0.00000 0.25121 1.00000
  Y6 Y 0.91652 0.66723 0.24929 1.00000
  Ir1 Ir 0.66667 0.16667 0.50000 1.00000
  Ir2 Ir 0.33333 0.83333 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.16549 0.16549 0.00000 1.00000
  Rh3 Rh 0.83451 0.83451 0.00000 1.00000
  Rh4 Rh 0.00000 0.50000 0.50000 1.00000
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