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YGa4IrRh2

Alexandria ALEX

Alex-ID: agm004792509 · Space group: R-3m (#166)

Basic Information

Formula
YGa4IrRh2
Alex-ID
agm004792509
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.87
ų
Cell a
4.2380
Å
Cell b
4.2380
Å
Cell c
8.9476
Å
α angle
76.30
°
β angle
76.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGa4IrRh2
Y
1.00 · 12.5%
Ga
4.00 · 50.0%
Ir
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.6454
eV/atom
Corrected total energy
-47.3076
eV
Raw total energy
-47.3076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Y2Ga5Rh3 Y2Ga5Ir3 GaRh

Computed at

2022-07-14 08:52:39.896450

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: agm004792509).

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 agm004792509
data_agm004792509
_cell_length_a     4.23805
_cell_length_b     4.23805
_cell_length_c     8.94757
_cell_angle_alpha  76.30067
_cell_angle_beta   76.30067
_cell_angle_gamma  60.00000
_cell_volume       133.87187
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.39835 0.39835 0.80495 1.00000
  Ga2 Ga 0.86883 0.86883 0.39352 1.00000
  Ga3 Ga 0.13117 0.13117 0.60648 1.00000
  Ga4 Ga 0.60165 0.60165 0.19505 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.76319 0.76319 0.71043 1.00000
  Rh2 Rh 0.23681 0.23681 0.28957 1.00000
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