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Y3IrRh2

Alexandria ALEX

Alex-ID: agm005709481 · Space group: P-3m1 (#164)

Basic Information

Formula
Y3IrRh2
Alex-ID
agm005709481
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
243.53
ų
Cell a
4.8639
Å
Cell b
4.8639
Å
Cell c
11.8865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

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
0.0026
eV/atom
Formation energy
-0.8399
eV/atom
Corrected total energy
-95.9850
eV
Raw total energy
-95.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2499
eV
DOS at Fermi level
6.2387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Y3IrRh2

Computed at

2023-08-25 09:03:49.718100

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: agm005709481).

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 agm005709481
data_agm005709481
_cell_length_a     4.86389
_cell_length_b     4.86389
_cell_length_c     11.88653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       243.53053
_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 0.33333 0.66667 0.41675 1.00000
  Y2 Y 0.66667 0.33333 0.08439 1.00000
  Y3 Y 0.00000 0.00000 0.74899 1.00000
  Y4 Y 1.00000 1.00000 0.25101 1.00000
  Y5 Y 0.33333 0.66667 0.91561 1.00000
  Y6 Y 0.66667 0.33333 0.58325 1.00000
  Ir1 Ir 0.33333 0.66667 0.66645 1.00000
  Ir2 Ir 0.66667 0.33333 0.33355 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.33333 0.66667 0.16496 1.00000
  Rh3 Rh 0.66667 0.33333 0.83504 1.00000
  Rh4 Rh 0.00000 0.00000 0.00000 1.00000
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