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YGa4IrPd2

Alexandria ALEX

Alex-ID: agm004792506 · Space group: R-3m (#166)

Basic Information

Formula
YGa4IrPd2
Alex-ID
agm004792506
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.53
ų
Cell a
4.2830
Å
Cell b
4.2830
Å
Cell c
9.0638
Å
α angle
76.33
°
β angle
76.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGa4IrPd2
Y
1.00 · 12.5%
Ga
4.00 · 50.0%
Ir
1.00 · 12.5%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1289
eV/atom
Formation energy
-0.5941
eV/atom
Corrected total energy
-42.5795
eV
Raw total energy
-42.5795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0820
eV
DOS at Fermi level
5.2504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Y2Ga5Ir3 YGa2Pd3 Y2(Ga3Ir)3 GaPd

Computed at

2022-07-14 08:52:31.628333

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: agm004792506).

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 agm004792506
data_agm004792506
_cell_length_a     4.28300
_cell_length_b     4.28300
_cell_length_c     9.06380
_cell_angle_alpha  76.33354
_cell_angle_beta   76.33354
_cell_angle_gamma  60.00000
_cell_volume       138.52892
_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 0.39821 0.39821 0.80536 1.00000
  Ga2 Ga 0.86675 0.86675 0.39976 1.00000
  Ga3 Ga 0.13325 0.13325 0.60024 1.00000
  Ga4 Ga 0.60179 0.60179 0.19464 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.76089 0.76089 0.71733 1.00000
  Pd2 Pd 0.23911 0.23911 0.28267 1.00000
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