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Ga6IrPd8

Alexandria ALEX

Alex-ID: agm072289697 · Space group: R-3 (#148)

Basic Information

Formula
Ga6IrPd8
Alex-ID
agm072289697
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
236.38
ų
Cell a
6.8344
Å
Cell b
6.8344
Å
Cell c
6.8344
Å
α angle
62.11
°
β angle
62.11
°
γ angle
62.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6IrPd8
Ga
6.00 · 40.0%
Ir
1.00 · 6.7%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.5066
eV/atom
Corrected total energy
-76.1789
eV
Raw total energy
-76.1789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_366_spg148

Decomposition

GaIr GaPd2 GaPd

Computed at

2024-10-06 05:12:35.306655

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: agm072289697).

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 agm072289697
data_agm072289697
_cell_length_a     6.83443
_cell_length_b     6.83443
_cell_length_c     6.83443
_cell_angle_alpha  62.11032
_cell_angle_beta   62.11032
_cell_angle_gamma  62.11032
_cell_volume       236.37820
_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
  Ga1 Ga 0.02528 0.56800 0.21378 1.00000
  Ga2 Ga 0.56800 0.21378 0.02528 1.00000
  Ga3 Ga 0.21378 0.02528 0.56800 1.00000
  Ga4 Ga 0.97472 0.43200 0.78622 1.00000
  Ga5 Ga 0.43200 0.78622 0.97472 1.00000
  Ga6 Ga 0.78622 0.97472 0.43200 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.82816 0.82816 0.82816 1.00000
  Pd2 Pd 0.17184 0.17184 0.17184 1.00000
  Pd3 Pd 0.31804 0.58983 0.80184 1.00000
  Pd4 Pd 0.58983 0.80184 0.31804 1.00000
  Pd5 Pd 0.80184 0.31804 0.58983 1.00000
  Pd6 Pd 0.68196 0.41017 0.19816 1.00000
  Pd7 Pd 0.41017 0.19816 0.68196 1.00000
  Pd8 Pd 0.19816 0.68196 0.41017 1.00000
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